Available OSDD Malaria Compounds
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ABCDEFGHIJKLMNOPQRSTUVWXYZAAABACADAEAFAGAHAIAJAKALAM
1
Compound IdentifierSample IDsNameimagecommentExperiment URIChemSpiderIDAvailable amount approx rangeSent for testing?InChiSMILES (Open Babel)other potential structureMol. Weightdescriptionmpt/deg C1H NMR13C NMR19F NMRLow Res MSHigh Res MSMicroanalysisIRCASNovel or data referenceSynthesis RefLogP (ChemDraw)3D7 IC50 nM (Avery)3D7 IC50 nM (Ralph)3D7 IC50 nM (GSK)K1 IC50 nM (Avery)HEK293/ % at 120 uM (Avery)Late stage gametocyte: http://malaria.ourexperiment.org/uri/e2 IC50 nMKinetic solubility pH 2 0.01 M HCl ug/mLKinetic solubility pH 6.5 isotonic phosphate bufferIn vitro CLint (µL/min/mg protein)Degradation half life (min)


Degradation rate classificationhERG, IC50 uMIn vivo mouse P. Berghei oral 50 mg/kg
2
OSM-S-01PMY 1-1, PMY 1-2, PMY 1-3, PMY 1-4, PMY 1-5, PMY 1-6 4-F, pyrrole
http://malaria.ourexperiment.org/uri/1https://www.chemspider.com/Chemical-Structure.2397725.htmlg0InChI=1S/C12H12FN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3Cc1ccc(C)n1c1ccc(cc1)F189.2348-49111APCI 190 M+Hhttp://dx.doi.org/10.1002/cmdc.200600026http://dx.doi.org/10.1002/cmdc.200600026
3
OSM-S-02PMY 2-44-F, aldehyde
http://malaria.ourexperiment.org/uri/14https://www.chemspider.com/Chemical-Structure.827223.htmlg1InChI=1S/C13H12FNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3Cc1cc(C=O)c(C)n1c1ccc(cc1)F217.24117-118111APCI 218 M+H1http://dx.doi.org/10.1002/cmdc.200600026http://dx.doi.org/10.1002/cmdc.20060002660% at 120uM>500050% at 120uM25%
4
OSM-S-03PMY 6-1, JRC 1-14-F, ethyl ester
http://malaria.ourexperiment.org/uri/20https://www.chemspider.com/Chemical-Structure.26285324.htmlg1InChI=1S/C15H16FNO2/c1-4-19-15(18)14-9-10(2)17(11(14)3)13-7-5-12(16)6-8-13/h5-9H,4H2,1-3H3CCOC(=O)c1cc(C)n(c1C)c1ccc(cc1)F261.29red brown solid63-66111ESI 262 M+Hreq1no data, intermediate: http://pubs.acs.org/doi/pdf/10.1021/jo00391a003http://dx.doi.org/10.1016/S0040-4020(01)81514-311960>50001240025%
5
OSM-S-04PMY 8-2, JRC 2-14-F, acid
http://malaria.ourexperiment.org/uri/27https://www.chemspider.com/Chemical-Structure.4187801.htmlg1InChI=1S/C13H12FNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)Cc1cc(c(C)n1c1ccc(cc1)F)C(=O)O233.24off-white powder241-242 (decomposes)11ESI 232 M-Hreq1519151-74-7no data75% at 120uM>500050% at 120um20%
6
OSM-S-05PMY 10-2TCMDC-123812
http://malaria.ourexperiment.org/uri/2bhttps://www.chemspider.com/Chemical-Structure.1817204.html20 mg1InChI=1S/C15H15FN2O3/c1-9-7-13(15(20)21-8-14(17)19)10(2)18(9)12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H2,17,19)Cc1cc(c(C)n1c1ccc(cc1)F)C(=O)OCC(=N)O290.29white powder177-178111ESI 313 M+NareqFound: %C 61.93; %H 5.17; %N 9.601733026-12-5no data1.6940481837520%59850-10050-1002959moderate>33neg
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OSM-S-06PMY 11-2TCMDC-123794
http://malaria.ourexperiment.org/uri/2ahttps://www.chemspider.com/Chemical-Structure.1769782.html50 mg1InChI=1S/C26H25FN4O4/c1-16-14-22(17(2)30(16)20-12-10-19(27)11-13-20)26(34)35-15-23(32)28-24-18(3)29(4)31(25(24)33)21-8-6-5-7-9-21/h5-14H,15H2,1-4H3,(H,28,32)Cc1cc(c(C)n1c1ccc(cc1)F)C(=O)OCC(=Nc1c(C)n(C)n(c2ccccc2)c1=O)O476.5white powder111ESI 477 M+Hreq1737821-78-2 no data2.0434524515220%12.5-2512.5-256029moderateneg
8
OSM-S-07PMY 12-14-F, acylurea
http://malaria.ourexperiment.org/uri/30not foundmg1InChI=1S/C26H34FN3O2/c1-18-17-24(19(2)29(18)23-15-13-20(27)14-16-23)25(31)30(22-11-7-4-8-12-22)26(32)28-21-9-5-3-6-10-21/h13-17,21-22H,3-12H2,1-2H3,(H,28,32)Cc1cc(c(C)n1c1ccc(cc1)F)C(=O)N(C1CCCCC1)C(=NC1CCCCC1)O439.57111ESI 462 M+Na, 901 2M+Nareq115.357800>1000>5000455075%
9
OSM-S-08PMY 12-54-F, linkerless 123794 analogue
http://malaria.ourexperiment.org/uri/65not found20 mg1InChI=1S/C24H23FN4O2/c1-15-14-21(16(2)28(15)19-12-10-18(25)11-13-19)23(30)26-22-17(3)27(4)29(24(22)31)20-8-6-5-7-9-20/h5-14H,1-4H3,(H,26,30)Cc1cc(c(C)n1c1ccc(cc1)F)C(=Nc1c(C)n(C)n(c2ccccc2)c1=O)O418.46brown gum1ESI 441 M+Nareq1013239-15-0 no data2.51100% at 80 uM>1000>5000
10
OSM-S-09PMY 14-1, PMY 35-14-F, near neighbour analogue acyl
crystal structurehttp://malaria.ourexperiment.org/uri/33not found 20 mg1InChI=1S/C24H20FN3O2S/c1-15-13-18(16(2)27(15)21-11-9-19(25)10-12-21)14-22-23(30)26-24(31-22)28(17(3)29)20-7-5-4-6-8-20/h4-14H,1-3H3/b22-14-FC1=CC=C(N2C(C)=CC(/C=C3SC(N(C(C)=O)C4=CC=CC=C4)=NC\3=O)=C2C)C=C1433.5Not defined isomer111434 M+Nareq11http://dx.doi.org/10.1016/j.bmc.2008.10.0325.1347.446.566.275%530-1.60-1.6rapid non-NADPH acetamide hydrolysis to OSM-S-10
11
OSM-S-10PMY 14-3-A, PMY 14-4, PMY 16-14-F, near neighbour analogue
http://malaria.ourexperiment.org/uri/41https://www.chemspider.com/Chemical-Structure.1033652.html100 mg1InChI=1S/C22H18FN3OS/c1-14-12-16(15(2)26(14)19-10-8-17(23)9-11-19)13-20-21(27)25-22(28-20)24-18-6-4-3-5-7-18/h3-13H,1-2H3,(H,24,25,27)/b20-13-Cc1cc(/C=C\2/C(=NC(=Nc3ccccc3)S2)O)c(C)n1c1ccc(cc1)F391.46Not defined isomer277-2781partial1 (PMY 16-1)392 M+HreqFound: %C 67.67; %H 4.63; %N 10.80347315-82-6 no datahttp://dx.doi.org/10.1016/j.bmcl.2011.09.0494.78176360.825%0-1.60-1.615-1992-113moderate
12
OSM-S-11PMY 18-3, PMY 15-24-F, arypyrrole alcohol
http://malaria.ourexperiment.org/uri/38https://www.chemspider.com/Chemical-Structure.781885.html00InChI=1S/C13H14FNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-7,16H,8H2,1-2H3Cc1cc(CO)c(C)n1c1ccc(cc1)Funstable esp. silica111req676339-59-6 no data
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OSM-S-12PMY 20-14-H, acid
http://malaria.ourexperiment.org/uri/42https://www.chemspider.com/Chemical-Structure.258535.html200mg1InChI=1S/C13H13NO2/c1-9-8-12(13(15)16)10(2)14(9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,16)Cc1cc(c(C)n1c1ccccc1)C(=O)O215.25210-211 (decomposes)1APCI 230 M+CH3 (methyl esterification in sample)req3807-56-5 no dataBoiko, Igor I (2004). "Synthesis of pyrrolecarboxylic acids from acetonylacetone and acetonylacetoacetic ester". International Electronic Conferences on Synthetic Organic Chemistry, 5th, 6th, Sept. 1-30, 2001 and 2002 [and] 7th, 8th, Nov. 1-30, 2003 and 2004, p. 228. <Need to source>70% at 120um50% at 120uM0%
14
OSM-S-13PMY 21-14-Me, acid
http://malaria.ourexperiment.org/uri/43https://www.chemspider.com/Chemical-Structure.662663.html200mg1InChI=1S/C14H15NO2/c1-9-4-6-12(7-5-9)15-10(2)8-13(11(15)3)14(16)17/h4-8H,1-3H3,(H,16,17)Cc1ccc(cc1)n1c(C)cc(c1C)C(=O)O227.27238-240 (decomposes)1ESI 228 M-Hreq3807-57-6no data70% at 120uM0%0%
15
OSM-S-14PMY 22-14-CF3, acid
http://malaria.ourexperiment.org/uri/44not found200mg1InChI=1S/C14H12F3NO2/c1-8-7-12(13(19)20)9(2)18(8)11-5-3-10(4-6-11)14(15,16)17/h3-7H,1-2H3,(H,19,20)Cc1cc(c(C)n1c1ccc(cc1)C(F)(F)F)C(=O)O283.25241-242 (decomposes)1APCI 298 M+CH3 (methyl esterification in sample)req228087-13-6no data25% at 120uM0%0%
16
OSM-S-16PMY 27-2Benzoyl amide side chain
http://malaria.ourexperiment.org/uri/75https://www.chemspider.com/Chemical-Structure.49411.html600 mg1InChI=1S/C20H20N4O3/c1-14-18(20(27)24(23(14)2)16-11-7-4-8-12-16)22-17(25)13-21-19(26)15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,21,26)(H,22,25)Cc1c(c(=O)n(c2ccccc2)n1C)N=C(CN=C(c1ccccc1)O)O364.4white powder1181216-96-8 http://www.ncbi.nlm.nih.gov/pubmed/8267666http://www.ncbi.nlm.nih.gov/pubmed/82676660.15inactive at 80 uM>5000
17
OSM-S-17PMY 29-1, PMY 29-2Boc-Gly-4-aminoantipyrine
http://malaria.ourexperiment.org/uri/6cnot found100 mg0InChI=1S/C18H24N4O4/c1-12-15(20-14(23)11-19-17(25)26-18(2,3)4)16(24)22(21(12)5)13-9-7-6-8-10-13/h6-10H,11H2,1-5H3,(H,19,25)(H,20,23)Cc1c(c(=O)n(c2ccccc2)n1C)N=C(CN=C(O)OC(C)(C)C)O360.41111138160-61-8http://dx.doi.org/10.1007/s00726-008-0074-1
18
OSM-S-15PMY 26-1hippuric acid
http://malaria.ourexperiment.org/uri/5ehttps://www.chemspider.com/Chemical-Structure.451.htmlg0InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)c1ccc(cc1)C(=NCC(=O)O)O179.1711495-69-2http://jocpr.com/vol2-iss4-2010/JCPR-2-4-410-414.pdf
19
OSM-S-18PMY 30-3N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)glycinamide
http://malaria.ourexperiment.org/uri/8dhttps://www.chemspider.com/Chemical-Structure.2332829.htmlmg0InChI=1S/C13H16N4O2/c1-9-12(15-11(18)8-14)13(19)17(16(9)2)10-6-4-3-5-7-10/h3-7H,8,14H2,1-2H3,(H,15,18)Cc1c(c(=O)n(c2ccccc2)n1C)N=C(CN)O260.29white solid, used crude151921-21-0http://www.ncbi.nlm.nih.gov/pubmed/8267666
20
OSM-S-19PMY 31-5amide analogue of TCMDC-123812
http://malaria.ourexperiment.org/uri/8enot found20 mg1InChI=1S/C15H16FN3O2/c1-9-7-13(15(21)18-8-14(17)20)10(2)19(9)12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H2,17,20)(H,18,21)Cc1cc(c(C)n1c1ccc(cc1)F)C(=NCC(=N)O)O289.3white powder193-1951ESI 311 M+Nareq11.0125-80% at 80 uM>1000>5000
21
OSM-S-21PMY 34-1amide analogue of TCMDC-123794
http://malaria.ourexperiment.org/uri/8fnot found140 mg1InChI=1S/C26H26FN5O3/c1-16-14-22(17(2)31(16)20-12-10-19(27)11-13-20)25(34)28-15-23(33)29-24-18(3)30(4)32(26(24)35)21-8-6-5-7-9-21/h5-14H,15H2,1-4H3,(H,28,34)(H,29,33)Cc1cc(c(C)n1c1ccc(cc1)F)C(=NCC(=Nc1c(C)n(C)n(c2ccccc2)c1=O)O)O475.51yellow powder1ESI 498 M+Nareq11.3631000 to 100% 80 uM>1000>5000
22
OSM-S-22PMY 42-14-F, amide
http://malaria.ourexperiment.org/uri/bfnot found10 mg0InChI=1S/C13H11ClFNO/c1-8-7-12(13(14)17)9(2)16(8)11-5-3-10(15)4-6-11/h3-7H,1-2H3Cc1cc(c(C)n1c1ccc(cc1)F)C(=O)Clyellow solid, used crudereq1286018-26-5no data
23
OSM-S-23PMY 43-14-H pyrazole ester
http://malaria.ourexperiment.org/uri/c0https://www.chemspider.com/Chemical-Structure.87287.htmlg0InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-14-15(10(12)2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3CCOC(=O)c1cnn(c1C)c1ccccc1230.26off-white plates189193-16-8 http://dx.doi.org/10.1002/jhet.5570240634http://dx.doi.org/10.1002/jhet.5570240634
24
OSM-S-24PMY 44-14-H pyrazole, acid
http://malaria.ourexperiment.org/uri/c4https://www.chemspider.com/Chemical-Structure.128103.htmlg0InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)Cc1c(cnn1c1ccccc1)C(=O)O202.21off-white plates167-1681191138-00-0 http://dx.doi.org/10.1002/jhet.5570240634http://dx.doi.org/10.1002/jhet.5570240634
25
OSM-S-25LMW 1-14-H, pyrrole
http://malaria.ourexperiment.org/uri/4chttps://www.chemspider.com/Chemical-Structure.59889.html0InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3Cc1ccc(C)n1c1ccccc1171.24red/brown solid49-5011NAAPCI 173 M+H1http://dx.doi.org/10.1002/cmdc.200600026
26
OSM-S-26LMW 2-14-Me, pyrrole
http://malaria.ourexperiment.org/uri/4bhttps://www.chemspider.com/Chemical-Structure.1468275.html0InChI=1S/C13H15N/c1-10-4-8-13(9-5-10)14-11(2)6-7-12(14)3/h4-9H,1-3H3Cc1ccc(cc1)n1c(C)ccc1C185.26red/brown solid45-4611NA1http://dx.doi.org/10.1002/cmdc.200600026
27
OSM-S-27LMW 3-14-CF3, pyrrole
http://malaria.ourexperiment.org/uri/4ahttps://www.chemspider.com/Chemical-Structure.2018770.html0InChI=1S/C13H12F3N/c1-9-3-4-10(2)17(9)12-7-5-11(6-8-12)13(14,15)16/h3-8H,1-2H3Cc1ccc(C)n1c1ccc(cc1)C(F)(F)F239.24red/brown solid70-7311http://dx.doi.org/10.1002/cmdc.200600026
28
OSM-S-28LMW 4-14-H, aldehyde
http://malaria.ourexperiment.org/uri/4dhttps://www.chemspider.com/Chemical-Structure.59886.htmlg1InChI=1S/C13H13NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h3-9H,1-2H3Cc1cc(C=O)c(C)n1c1ccccc1199.2488-8911ESI 200 M+H183-18-1 http://dx.doi.org/10.1002/cmdc.20060002655% at 120um80% at 120um25%
29
OSM-S-29LMW 5-14-Me, aldehyde
http://malaria.ourexperiment.org/uri/4ehttps://www.chemspider.com/Chemical-Structure.714789.htmlg1InChI=1S/C14H15NO/c1-10-4-6-14(7-5-10)15-11(2)8-13(9-16)12(15)3/h4-9H,1-3H3Cc1ccc(cc1)n1c(C)cc(C=O)c1C213.28109-11011ESI 214 M+H1327060-71-9 http://dx.doi.org/10.1002/cmdc.200600026Hook over - question of solubility/crystalsHook over - question of solubility/crystalsHook over - question of solubility/crystals
30
OSM-S-30LMW 6-14-Me, ethyl ester
http://malaria.ourexperiment.org/uri/4fhttps://www.chemspider.com/Chemical-Structure.27420182.htmlg1InChI=1S/C16H19NO2/c1-5-19-16(18)15-10-12(3)17(13(15)4)14-8-6-11(2)7-9-14/h6-10H,5H2,1-4H3CCOC(=O)c1cc(C)n(c1C)c1ccc(C)cc1257.3260-6211APCI 258 M+Hreq1861582-97-0 Some new pyrrole-aldehydes substituted on the nitrogen, and on oxindole-aldehydes. Berichte der Deutschen Chemischen Gesellschaft [Abteilung] B: Abhandlungen (1923), 56B, 2368-78.85% at 120uM50% at 120uM0%
31
OSM-S-31LMW 8-14-H, ethyl ester
http://malaria.ourexperiment.org/uri/50https://www.chemspider.com/Chemical-Structure.2023706.htmlg1InChI=1S/C15H17NO2/c1-4-18-15(17)14-10-11(2)16(12(14)3)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3CCOC(=O)c1cc(C)n(c1C)c1ccccc1243.3low melting solid-11APCI 244 M+H176546-68-4 http://dx.doi.org/10.1016/0040-4020(80)80102-580% at 120uM0%0%
32
OSM-S-32LMW 9-14-CF3, ethyl ester
http://malaria.ourexperiment.org/uri/51https://www.chemspider.com/Chemical-Structure.26282671.htmlg1InChI=1S/C16H16F3NO2/c1-4-22-15(21)14-9-10(2)20(11(14)3)13-7-5-12(6-8-13)16(17,18)19/h5-9H,4H2,1-3H3CCOC(=O)c1cc(C)n(c1C)c1ccc(cc1)C(F)(F)F311.367-6811APCI 312 M+H1773136-98-4 no data85% at 120uM20% at 120um75%
33
OSM-S-33ZYH 1-13,5-CF3, arylpyrrole
http://malaria.ourexperiment.org/uri/52https://www.chemspider.com/Chemical-Structure.1409714.html800 mg0InChI=1S/C14H11F6N/c1-8-3-4-9(2)21(8)12-6-10(13(15,16)17)5-11(7-12)14(18,19)20/h3-7H,1-2H3Cc1ccc(C)n1c1cc(cc(c1)C(F)(F)F)C(F)(F)F307.23oilliquid at room temp111APCI 306.07050 M+H (M-H? PY)1175205-51-3no data
34
OSM-S-20PMY 32-34-F acid chloride
http://malaria.ourexperiment.org/uri/bdnot found0InChI=1S/C13H11ClFNO/c1-8-7-12(13(14)17)9(2)16(8)11-5-3-10(15)4-6-11/h3-7H,1-2H3Cc1cc(c(C)n1c1ccc(cc1)F)C(=O)Cl251.68yellow solid, used crudereq1http://www.wipo.int/patentscope/search/en/WO2006076202
35
OSM-S-34ZYH 2-24-CF3 aldehyde
http://malaria.ourexperiment.org/uri/58https://www.chemspider.com/Chemical-Structure.2061700.htmlg0InChI=1S/C14H12F3NO/c1-9-7-11(8-19)10(2)18(9)13-5-3-12(4-6-13)14(15,16)17/h3-8H,1-2H3Cc1cc(C=O)c(C)n1c1ccc(cc1)C(F)(F)F267.25brown powder85-871 (wet)11ESI 268 M+HESI 290.07619 M+Na1256529-25-6no data
36
OSM-S-37ZYH 5-14-Me, aryl near neighbour
http://malaria.ourexperiment.org/uri/56not found100 mg1InChI=1S/C23H21N3OS/c1-15-9-11-20(12-10-15)26-16(2)13-18(17(26)3)14-21-22(27)25-23(28-21)24-19-7-5-4-6-8-19/h4-14H,1-3H3,(H,24,25,27)/b21-14-Cc1ccc(cc1)n1c(C)cc(/C=C\2/C(=NC(=Nc3ccccc3)S2)O)c1C387.51yellow powder279 (decomposes?)1NAESI 388 M+HESI 388.14765 M+H115.46159.2150-1.60-1.67245low
37
OSM-S-35ZYH 3-1, PMY 47-14-H, aryl near neighbour
crystal structurehttp://malaria.ourexperiment.org/uri/54https://www.chemspider.com/Chemical-Structure.4780684.html150 mg0InChI=1S/C22H19N3OS/c1-15-13-17(16(2)25(15)19-11-7-4-8-12-19)14-20-21(26)24-22(27-20)23-18-9-5-3-6-10-18/h3-14H,1-2H3,(H,23,24,26)/b20-14-Cc1cc(/C=C\2/C(=NC(=Nc3ccccc3)S2)O)c(C)n1c1ccccc1373.48yellow powder273 (decomposes?)1NAESI 374 M+HESI 374.13105 M+HFound: %C 70.63; %H 5.30; %N 11.08; %S 8.6411321816-74-3no datahttp://dx.doi.org/10.1016/j.bmcl.2011.09.0494.972610.936>33neg
38
OSM-S-36ZYH 4-2/4-33,5-CF3 aldehyde
http://malaria.ourexperiment.org/near_neighbours/1140/Preparation_of_25dimethyl135bistrifluoromethylphenyl1Hpyrrole3carbaldehyde_ZYH_42.htmlnot found1 g0InChI=1S/C15H11F6NO/c1-8-3-10(7-23)9(2)22(8)13-5-11(14(16,17)18)4-12(6-13)15(19,20)21/h3-7H,1-2H3Cc1cc(C=O)c(C)n1c1cc(cc(c1)C(F)(F)F)C(F)(F)F335.24brown powder95-96111ESI 305 M-COH ?ESI 336.08190 M+H11
39
OSM-S-38ZYH 6-1/6-24-CF3, aryl near neighbour
http://malaria.ourexperiment.org/near_neighbours/1167/Synthesis_of_ptrifluoromethyl_arylpyrrole_based_nearneighbour_analogue__ZYH_61.htmlnot found400 mg1InChI=1S/C23H18F3N3OS/c1-14-12-16(15(2)29(14)19-10-8-17(9-11-19)23(24,25)26)13-20-21(30)28-22(31-20)27-18-6-4-3-5-7-18/h3-13H,1-2H3,(H,27,28,30)/b20-13-Cc1cc(/C=C\2/C(=NC(=Nc3ccccc3)S2)O)c(C)n1c1ccc(cc1)C(F)(F)F441.48yellow powder307 (decomposes?)1 (wet)ESI 442 M+HESI 464.10145 M+HFound: %C 62.68; %H 4.16; %N 9.49115.892.15205292.20-1.60-1.6<7>250low
40
OSM-S-39ZYH 7-23,5-CF3, aryl near neighbour
http://malaria.ourexperiment.org/uri/64not found100 mg1InChI=1S/C24H17F6N3OS/c1-13-8-15(9-20-21(34)32-22(35-20)31-18-6-4-3-5-7-18)14(2)33(13)19-11-16(23(25,26)27)10-17(12-19)24(28,29)30/h3-12H,1-2H3,(H,31,32,34)/b20-9-Cc1cc(/C=C\2/C(=NC(=Nc3ccccc3)S2)O)c(C)n1c1cc(cc(c1)C(F)(F)F)C(F)(F)F509.475yellow-brown powder255 (decomposes?)1ESI 510.10796 M+HFound: %C 56.56; %H 3.47; %N 8.38; %F 22.25116.820.784.770.780-1.60-1.6<7>250low
41
OSM-S-40ZYH 8-1benzocaine arylpyrrole
http://malaria.ourexperiment.org/uri/5fhttp://www.chemspider.com/Chemical-Structure.611947.html4 g0InChI=1S/C15H17NO2/c1-4-18-15(17)13-7-9-14(10-8-13)16-11(2)5-6-12(16)3/h5-10H,4H2,1-3H3CCOC(=O)c1ccc(cc1)n1c(C)ccc1C243.3yellow-brown crystals60-6111NAAPCI 244 M+Hreq15159-70-6no data
42
OSM-S-41ZYH 9-1aminopyridine arylpyrrole
http://malaria.ourexperiment.org/uri/60http://www.chemspider.com/Chemical-Structure.4481626.html00InChI=1S/C11H12N2/c1-9-6-7-10(2)13(9)11-5-3-4-8-12-11/h3-8H,1-2H3Cc1ccc(C)n1c1ccccn1172.226yellow/brownish oilliquid at room temp1NAAPCI 173 M+H1http://dx.doi.org/10.1590/S0103-50532008000500011 40%
43
OSM-S-42ZYH 10-1 Aacetonitrile substituted near neighbour
isomer of belowhttp://malaria.ourexperiment.org/uri/61not found30 mg1InChI=1S/C25H19F3N4OS/c1-16-14-18(17(2)32(16)21-10-8-19(9-11-21)25(26,27)28)15-22-23(33)30-24(34-22)31(13-12-29)20-6-4-3-5-7-20/h3-11,14-15H,13H2,1-2H3/b22-15-Cc1cc(/C=C\2/C(=O)N=C(N(CC#N)c3ccccc3)S2)c(C)n1c1ccc(cc1)C(F)(F)F480.504182-18311ESI 982 2M+NaESI 503.11264 M+Na115.57assay unsuccessful due to fluorescence>1000>5000
44
OSM-S-43ZYH 10-1 Bacetonitrile substituted near neighbour
crystal structurehttp://malaria.ourexperiment.org/uri/61not found10 mg1InChI=1S/C25H19F3N4OS/c1-16-14-18(17(2)32(16)21-10-8-19(9-11-21)25(26,27)28)15-22-23(33)31(13-12-29)24(34-22)30-20-6-4-3-5-7-20/h3-11,14-15H,13H2,1-2H3/b22-15-,30-24-Cc1cc(/C=C\2/C(=O)N(CC#N)/C(=N/c3ccccc3)/S2)c(C)n1c1ccc(cc1)C(F)(F)F480.50472-741ESI 503 M+NaESI 503.11295 M+Na116.183120>1000>5000
45
OSM-S-44ZYH 11-1aldehyde from aminopyridine arylpyrrole
http://malaria.ourexperiment.org/uri/67http://www.chemspider.com/Chemical-Structure.846831.html1 g0InChI=1S/C12H12N2O/c1-9-7-11(8-15)10(2)14(9)12-5-3-4-6-13-12/h3-8H,1-2H3Cc1cc(C=O)c(C)n1c1ccccn1200.23661-6411NAAPCI 201.10165 M+H132570-90-4no data
46
OSM-S-45ZYH 12-1/12-24-CF3, acetyl near neighbour
http://malaria.ourexperiment.org/uri/7450 mg1InChI=1S/C25H20F3N3O2S/c1-15-13-18(16(2)30(15)21-11-9-19(10-12-21)25(26,27)28)14-22-23(33)29-24(34-22)31(17(3)32)20-7-5-4-6-8-20/h4-14H,1-3H3/b22-14-O=C1N=C(N(C(C)=O)C2=CC=CC=C2)S/C1=C\C3=C(C)N(C(C)=C3)C4=CC=C(C(F)(F)F)C=C4483.505309-311 (turns brown ~230)11ESI 506.11167 M+Na115.54127.726
47
OSM-S-46ZYH 13-1aldehyde from benzocaine arylpyrrole
http://malaria.ourexperiment.org/uri/69http://www.chemspider.com/Chemical-Structure.523156.html1 g0InChI=1S/C16H17NO3/c1-4-20-16(19)13-5-7-15(8-6-13)17-11(2)9-14(10-18)12(17)3/h5-10H,4H2,1-3H3CCOC(=O)c1ccc(cc1)n1c(C)cc(C=O)c1C271.31112-11411NAAPCI 272 M+Hreq152034-37-4 no data
48
OSM-S-47ZYH 14-1diphenyl thiazolidinone
http://malaria.ourexperiment.org/uri/70http://www.chemspider.com/Chemical-Structure.1065422.html8 g0InChI=1S/C15H12N2OS/c18-14-11-19-15(16-12-7-3-1-4-8-12)17(14)13-9-5-2-6-10-13/h1-10H,11H2/b16-15-c1ccc(cc1)/N=C\1/N(c2ccccc2)C(=O)CS1268.333175-17611NAAPCI 269 M+Hreq1 790-04-5no data/really?!
49
OSM-S-48ZYH 15-1benzocaine near neighbour
http://malaria.ourexperiment.org/uri/71http://www.chemspider.com/Chemical-Structure.13013200.html700 mg1InChI=1S/C25H23N3O3S/c1-4-31-24(30)18-10-12-21(13-11-18)28-16(2)14-19(17(28)3)15-22-23(29)27-25(32-22)26-20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,26,27,29)/b22-15-CCOC(=O)c1ccc(cc1)n1c(C)cc(/C=C\2/C(=NC(=Nc3ccccc3)S2)O)c1C445.532248 (decomposes?)11NAESI 913 2M+NaESI 468.13527 M+Na1330633-32-4no data5.13169338.9267
50
OSM-S-49ZYH 16-1acetylated near neighbour (unsubstituted arylpyrrole)
http://malaria.ourexperiment.org/uri/77not found10 mg1InChI=1S/C24H21N3O2S/c1-16-14-19(17(2)26(16)20-10-6-4-7-11-20)15-22-23(29)25-24(30-22)27(18(3)28)21-12-8-5-9-13-21/h4-15H,1-3H3/b22-15-O=C1N=C(N(C(C)=O)C2=CC=CC=C2)S/C1=C\C3=C(C)N(C(C)=C3)C4=CC=CC=C4415.507237-238 (turns brown ~210)11NAESI 416.14285 M+H114.626327.685
51
OSM-S-50ZYH 17-1acetylated near neighbour (p-methyl arylpyrrole)
http://malaria.ourexperiment.org/uri/78not foundmg1InChI=1S/C25H23N3O2S/c1-16-10-12-22(13-11-16)27-17(2)14-20(18(27)3)15-23-24(30)26-25(31-23)28(19(4)29)21-8-6-5-7-9-21/h5-15H,1-4H3/b23-15-O=C1N=C(N(C(C)=O)C2=CC=CC=C2)S/C1=C\C3=C(C)N(C(C)=C3)C4=CC=C(C)C=C4429.533256-2581NAESI 388.14793 M-C2H3O +H115.1132615625
52
OSM-S-51ZYH 18-1aminopyridine near neighbour
http://malaria.ourexperiment.org/uri/79not found500 mg1InChI=1S/C21H18N4OS/c1-14-12-16(15(2)25(14)19-10-6-7-11-22-19)13-18-20(26)24-21(27-18)23-17-8-4-3-5-9-17/h3-13H,1-2H3,(H,23,24,26)/b18-13-Cc1cc(/C=C\2/C(=NC(=Nc3ccccc3)S2)O)c(C)n1c1ccccn1374.458276-2781NAESI 397 M+NaESI 375.12680 M+H114.35307442.4309
53
OSM-S-52ZYH 19-1diphenyl near neighbour
http://malaria.ourexperiment.org/uri/7anot found500 mg1InChI=1S/C29H22F3N3OS/c1-19-17-21(20(2)34(19)25-15-13-22(14-16-25)29(30,31)32)18-26-27(36)35(24-11-7-4-8-12-24)28(37-26)33-23-9-5-3-6-10-23/h3-18H,1-2H3/b26-18-,33-28-Cc1cc(/C=C\2/C(=O)N(c3ccccc3)/C(=N/c3ccccc3)/S2)c(C)n1c1ccc(cc1)C(F)(F)F517.564226-227111ESI 540 M+NaESI 540.13240 M+Na117.4954484.7372
54
OSM-S-53ZYH 20-1N-acetyl phenylthiourea
http://malaria.ourexperiment.org/uri/7bhttp://www.chemspider.com/Chemical-Structure.746274.html1 g0InChI=1S/C9H10N2OS/c1-7(12)10-9(13)11-8-5-3-2-4-6-8/h2-6H,1H3,(H2,10,11,12,13)CC(=NC(=Nc1ccccc1)S)O194.253166-16711NA11132-44-1http://dx.doi.org/10.1080/03086647708079937
55
OSM-S-54ZYH 22-3cyclopentane substituted near neighbour
crystal structurehttp://malaria.ourexperiment.org/uri/83not found100 mg1InChI=1S/C28H26F3N3OS/c1-18-16-20(19(2)33(18)24-14-12-21(13-15-24)28(29,30)31)17-25-26(35)34(23-10-6-7-11-23)27(36-25)32-22-8-4-3-5-9-22/h3-5,8-9,12-17,23H,6-7,10-11H2,1-2H3/b25-17-,32-27-Cc1cc(/C=C\2/C(=O)N(C3CCCC3)/C(=N/c3ccccc3)/S2)c(C)n1c1ccc(cc1)C(F)(F)F509.58571-72111ESI 510.18203 M+H116.9334520.12760-1.60-1.614121moderate
56
OSM-S-55ZYH 23-1phenyl substituted thiazolidinone
http://malaria.ourexperiment.org/uri/85https://www.chemspider.com/Chemical-Structure.1069675.html100 mg1InChI=1S/C16H12N2OS/c19-15-14(11-12-7-3-1-4-8-12)20-16(18-15)17-13-9-5-2-6-10-13/h1-11H,(H,17,18,19)/b14-11-c1ccc(cc1)/C=C\1/C(=NC(=Nc2ccccc2)S1)O280.344260-2611ESI 303 M+Na; 583 2M+Na138771-64-1http://dx.doi.org/10.1016/j.bmc.2008.10.032http://dx.doi.org/10.1016/j.bmc.2008.10.032100% at 40-100 uM>1000>5000
57
OSM-S-56JRC 12-4(a)Triazolourea singleton http://malaria.ourexperiment.org/tasing/3284/Investigation_on_whether_benzylamine_or_4chloroNmethylaniline_can_couple_with_3chlorosulfonyl1dimethylcarbamoyl1H124triazole_JRC_124.htmlhttps://www.chemspider.com/Chemical-Structure.15995932.html?rid=a2f27a0f-8ab2-45dc-b772-76c0ac9d564e34 mg1InChI=1S/C12H14ClN5O3S/c1-16(2)12(19)18-8-14-11(15-18)22(20,21)17(3)10-6-4-9(13)5-7-10/h4-8H,1-3H3 CN(C)C(=O)n1cnc(n1)S(=O)(=O)N(C)c2ccc(Cl)cc2 343.7910NAEI 363 M+Na0http://worldwide.espacenet.com/publicationDetails/biblio?FT=D&date=20040923&DB=EPODOC&locale=en_EP&CC=US&NR=2004186153A1&KC=A1&ND=4http://worldwide.espacenet.com/publicationDetails/biblio?FT=D&date=20040923&DB=EPODOC&locale=en_EP&CC=US&NR=2004186153A1&KC=A1&ND=41.89422 (CLogP)
58
OSM-S-57PMY 50-1pyrazole TCMDC-123812 analoguehttp://malaria.ourexperiment.org/uri/106100 mg1InChI=1S/C13H13N3O3/c1-9-11(13(18)19-8-12(14)17)7-15-16(9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,17)O=C(OCC(N)=O)C1=C(C)N(N=C1)C2=CC=CC=C2259.26153-15511NAESI 282.084560.81
59
OSM-S-58PMY 38-5-BNH amine linker1
60
OSM-S-59PMY 55-1NMe amide linker1
61
OSM-S-60PMY 56-1NMe amine linker1
62
OSM-S-61PMY 57-1serine methyl ester side-chain1
63
OSM-S-62PMY 58-1-Apyrrole oxazole methyl ester1
64
OSM-S-63pyrrole oxazoline methyl ester1
65
OSM-S-64JRC 17-1Thienopyrimidine (Morpholine derivative)100 mg1
66
OSM-L-1(2Z,5Z)-5-((1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-3-phenyl-2-(phenylimino)thiazolidin-4-one1CC1=CC(/C=C2C(N(C3=CC=CC=C3)/C(S/2)=N/C4=CC=CC=C4)=O)=C(C)N1C5=CC(F)=CC=C5InChI=1S/C28H22FN3OS/c1-19-16-21(20(2)31(19)25-15-9-10-22(29)18-25)17-26-27(33)32(24-13-7-4-8-14-24)28(34-26)30-23-11-5-3-6-12-23/h3-18H,1-2H3/b26-17-,30-28-
67
OSM-S-65JRC 20-3Iodonated Thienopyrimidine10 mg1
68
OSM-S-66JRC 6-5Benzylated mercaptotriazole100 mg1
69
OSM-S-67JRC 10-56-5 with urea added100 mg1
70
OSM-S-68MD 5-1Gem-dimethyl analogue of TCMDC 123812 http://malaria.ourexperiment.org/matind/4131/Synthesis_of_1amino2methyl1oxopropan2yl_14fluorophenyl25dimethyl1Hpyrrole3carboxylate_MD_51.html60 mg1
71
OSM-S-69JRC15-31
72
OSM-S-70JRC13-31
73
OSM-S-71JRC 14-51
74
OSM-S-72Z312105251O=S(=O)(Nc1ncnc2sc(cc12)c1ccccc1)c1ccccc1367.44472
75
OSM-S-73Z1961318861Cc1ccc(Nc2ncnc3ccsc23)cc1S(=O)(=O)N(C)C348.443
76
OSM-S-74Z2177093001COc1ccc(cc1)c1sc2c(ncnc2c1)NCc1ccc(s1)S(=O)(=O)NC446.566
77
OSM-S-75Z2294966521COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)Nc1ncnc2ccsc12404.506
78
OSM-S-76Z1961393761CC(Nc1ncnc2ccsc12)c1cccc(c1)S(=O)(=O)N334.416
79
OSM-S-77Z1961393641CCOc1ccc(Nc2ncnc3ccsc23)cc1S(=O)(=O)N(C)C378.469
80
OSM-S-78Z862486751NS(=O)(=O)c1ccc(CNc2nc(nc3ccccc23)c2cscc2)cc1396.485
81
OSM-S-79Z3675507561NS(=O)(=O)c1cccc(CNc2ncnc3ccsc23)c1320.389
82
OSM-S-80Z1271735701COc1ccc(cc1)c1cc2ncnc(Oc3ccc(cc3)S(=O)(=O)N3CCOCC3)c2s1483.559
83
OSM-S-81Z1023812521c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NCC(=O)N(C)C299.163
84
OSM-S-82Z189640391c1(c(n(c(c1)C)c1ccc(cc1)F)C)C(=O)OCC(=O)NC304.122
85
OSM-S-83Z316034511c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC(=O)NCC1297.148
86
OSM-S-84Z3221333381c1(c(n(c(c1)C)c1ccc(cc1)Br)C)C(=O)N(CC(=O)NC)C377.074
87
OSM-S-85Z568958311c1(c(n(c(c1)C)c1ccccc1)C)c1oc(nn1)SCC(=O)Nc1cc(OC)ccc1434.141
88
OSM-S-86Z2524256841c1(c(n(c(c1)C)c1ccc(cc1)F)C)C(=O)N(CC(=O)Nc1c(F)cccc1F)CC429.166
89
OSM-S-87Z1685276581c1(c(n(c(c1)C)c1cc(ccc1)C)C)C(=O)N(CC(=O)Nc1noc(c1)C)C380.185
90
OSM-S-88Z4019440721n1(c(cc(c1C)CNC1CCN(CC(=O)NC)CC1)C)c1ccc(cc1)Cl388.203
91
OSM-S-89701638191n1(c(cc(c1C)CN1[C@H](C(=O)NCC)C[C@H](C1)N)C)c1c(Cl)cccc1374.187
92
OSM-S-90C799-08331c1(c(n(c(c1)C)c1ccc(cc1)CC)C)CN1CCC(C(=O)O)CC1340.215
93
OSM-S-91Z189638311c1(c(n(c(c1)C)c1ccc(cc1)F)C)C(=O)OCC(=O)N(C)C318.138
94
OSM-S-92PMY 66-12-amino-2-oxoethyl 1-(4-fluorophenyl)-1H-pyrazole-4-carboxylatehttp://malaria.ourexperiment.org/uri/197not found11 mg1InChI=1S/C12H10FN3O3/c13-9-1-3-10(4-2-9)16-6-8(5-15-16)12(18)19-7-11(14)17/h1-6H,7H2,(H2,14,17)FC1=CC=C(N2C=C(C(OCC(N)=O)=O)C=N2)C=C1263.22111
95
OSM-S-93AEW 16-11-(4-fluorophenyl)-N,N,2,5-tetramethyl-1H-pyrrole-3-carboxamide
http://malaria.ourexperiment.org/uri/1a21InChI=1S/C15H17FN2O/c1-10-9-14(15(19)17(3)4)11(2)18(10)13-7-5-12(16)6-8-13/h5-9H,1-4H3CC(N1C2=CC=C(F)C=C2)=CC(C(N(C)C)=O)=C1C
96
OSM-S-94AEW 12-11-(4-fluorophenyl)-2,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolehttp://malaria.ourexperiment.org/tcmdc_ap/4685/Synthesis_of_aminelinked_analogue_of_TCMDC123812_via_reductive_amination_using_sodium_cyanoborohydride_in_acidic_conditions_AEW_121.html5 mg1InChI=1S/C17H21FN2/c1-13-11-15(12-19-9-3-4-10-19)14(2)20(13)17-7-5-16(18)6-8-17/h5-8,11H,3-4,9-10,12H2,1-2H3Cc1cc(CN2CCCC2)c(C)n1c1ccc(cc1)F
97
OSM-S-95AEW 9-21-benzyl-N-((1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methyl)piperidin-4-amine
http://malaria.ourexperiment.org/tcmdc_ap/46065 mg1InChI=1S/C25H30FN3/c1-19-16-22(20(2)29(19)25-10-8-23(26)9-11-25)17-27-24-12-14-28(15-13-24)18-21-6-4-3-5-7-21/h3-11,16,24,27H,12-15,17-18H2,1-2H3Cc1cc(CNC2CCN(CC2)Cc2ccccc2)c(C)n1c1ccc(cc1)F
98
99
100
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