Ion Regulation Data for OSM Competition
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Potency QualifierPotency vs Parasite (uMol)Ion Regulation ActivityIon Regulation Test SetSmilesInChIIChI KeyOriginID: OSM CodeID: MMVID: Internal OSMID: PubChemID: ChemblID: CommercialID: OtherSingle Shot Inhibition %Alternative EC50 from Chembl (uM)
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ND0PC[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)OInChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1JBIWCJUYHHGXTC-AKNGSSGZSA-NPbox
MMV000011
3
ND0PO[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)FInChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1XEEQGYMUWCZPDN-DOMZBBRYSA-NPbox
MMV000016
4
ND0PCOc1cc(NC(C)CCCN)c2ncccc2c1InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3INDBQLZJXZLFIT-UHFFFAOYSA-NPbox
MMV000023
5
ND0PNC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)XDRYMKDFEDOLFX-UHFFFAOYSA-NPbox
MMV000062
6
ND0PCCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3RVAKDGYPIVSYEU-UHFFFAOYSA-NPbox
MMV000063
7
0.71850MCCN(CC)CCN1C(=N)N(CC(O)c2ccc(Cl)c(Cl)c2)c3ccccc13InChI=1S/C21H26Cl2N4O/c1-3-25(4-2)11-12-26-18-7-5-6-8-19(18)27(21(26)24)14-20(28)15-9-10-16(22)17(23)13-15/h5-10,13,20,24,28H,3-4,11-12,14H2,1-2H3YTILIDHNOSRDBJ-UHFFFAOYSA-NMboxMMV000248
TCMDC-124062;SJ000018645
0.785066717;0.9074
8
1.060MCCOc1ccc(Nc2c3ccccc3nc4ccccc24)cc1InChI=1S/C21H18N2O/c1-2-24-16-13-11-15(12-14-16)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-14H,2H2,1H3,(H,22,23)XVEBRLBGCRNIRF-UHFFFAOYSA-NMboxMMV000304SJ0000262325.7238
9
1.170MCc1ccc2nc(C)cc(Nc3cccc(c3)C(F)(F)F)c2c1InChI=1S/C18H15F3N2/c1-11-6-7-16-15(8-11)17(9-12(2)22-16)23-14-5-3-4-13(10-14)18(19,20)21/h3-10H,1-2H3,(H,22,23)MGYMDXAUKBVLMO-UHFFFAOYSA-NMboxMMV000326SJ0000292300.8787
10
0.69450MCCN1C2=C(CCC2)C(=N)C3=C1CCCC3InChI=1S/C14H20N2/c1-2-16-12-8-4-3-6-10(12)14(15)11-7-5-9-13(11)16/h15H,2-9H2,1H3RDKPMNKWSNJWRL-UHFFFAOYSA-NMboxMMV000340SJ0000315083.125
11
1.030Mc1(cc(Br)ccc1O)CN(CC2)CCN2Cc3cccc(F)c3InChI=1S/C18H20BrFN2O/c19-16-4-5-18(23)15(11-16)13-22-8-6-21(7-9-22)12-14-2-1-3-17(20)10-14/h1-5,10-11,23H,6-9,12-13H2JSCXCNHLTGVPCN-UHFFFAOYSA-NMboxMMV000356SJ0000324581.3986
12
0.3620MCC(C)(C)c1ccc2OCN(Cc3ccc(Cl)cc3)Cc2c1InChI=1S/C19H22ClNO/c1-19(2,3)16-6-9-18-15(10-16)12-21(13-22-18)11-14-4-7-17(20)8-5-14/h4-10H,11-13H2,1-3H3PDSVCVIYQCAHPK-UHFFFAOYSA-NMboxMMV000442SJ0000431300.2551
13
0.4390MCCOc1ccc2OCN(Cc3ccc(Cl)cc3)Cc2c1InChI=1S/C17H18ClNO2/c1-2-20-16-7-8-17-14(9-16)11-19(12-21-17)10-13-3-5-15(18)6-4-13/h3-9H,2,10-12H2,1H3RRQWNGSEMNJXDW-UHFFFAOYSA-NMboxMMV000443SJ0000431341.4909
14
ND0MCCCCCN1C(=N)N(CC(O)COc2cccc(C)c2)c3ccccc13InChI=1S/C22H29N3O2/c1-3-4-7-13-24-20-11-5-6-12-21(20)25(22(24)23)15-18(26)16-27-19-10-8-9-17(2)14-19/h5-6,8-12,14,18,23,26H,3-4,7,13,15-16H2,1-2H3FZFXKVXUQPPZJU-UHFFFAOYSA-NMboxMMV000444SJ0000432022.6504
15
1.1350MCCCCCCN1C(=N)N(CC(O)COc2cccc(C)c2)c3ccccc13InChI=1S/C23H31N3O2/c1-3-4-5-8-14-25-21-12-6-7-13-22(21)26(23(25)24)16-19(27)17-28-20-11-9-10-18(2)15-20/h6-7,9-13,15,19,24,27H,3-5,8,14,16-17H2,1-2H3WJZWXNNJEAGCKQ-UHFFFAOYSA-NMboxMMV000445SJ0000432041.9692
16
0.2350MCN(C)CCCNc1c2ccccc2nc3ccccc13InChI=1S/C18H21N3/c1-21(2)13-7-12-19-18-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)18/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,20)VJGUBCUGFXDMEX-UHFFFAOYSA-NMboxMMV000448
GNF-Pf-2110;TCMDC-124266;SJ000044378
0.0327;1.044834235;0.5312
17
0.7460MCCOc1cc2CCNC(c3cc(Cl)ccc3O)c2cc1OCCInChI=1S/C19H22ClNO3/c1-3-23-17-9-12-7-8-21-19(14(12)11-18(17)24-4-2)15-10-13(20)5-6-16(15)22/h5-6,9-11,19,21-22H,3-4,7-8H2,1-2H3BCFBJGOOAHACFI-UHFFFAOYSA-NMboxMMV000478
GNF-Pf-4603;SJ000053107
0.404;0.8976
18
1.330MCCOc1cc(cc(Cl)c1O)C2NCCc3cc(OCC)c(OCC)cc23InChI=1S/C21H26ClNO4/c1-4-25-17-10-13-7-8-23-20(15(13)12-18(17)26-5-2)14-9-16(22)21(24)19(11-14)27-6-3/h9-12,20,23-24H,4-8H2,1-3H3IFUQBAKVTWMUSZ-UHFFFAOYSA-NMboxMMV000481SJ0000533463.0106
19
0.6830MCCOc1cc2CCNC(c3cc(C)c(O)c(C)c3)c2cc1OCCInChI=1S/C21H27NO3/c1-5-24-18-11-15-7-8-22-20(17(15)12-19(18)25-6-2)16-9-13(3)21(23)14(4)10-16/h9-12,20,22-23H,5-8H2,1-4H3NQOWXNNPHFBNDI-UHFFFAOYSA-NMboxMMV000483SJ0000535461.8276
20
ND0MCCN(CC)c1cc(C)c2cc(NC(=O)c3cccc(OC)c3)ccc2n1InChI=1S/C22H25N3O2/c1-5-25(6-2)21-12-15(3)19-14-17(10-11-20(19)24-21)23-22(26)16-8-7-9-18(13-16)27-4/h7-14H,5-6H2,1-4H3,(H,23,26)DRCASHPXYKKBNO-UHFFFAOYSA-NMboxMMV000498SJ0000592694.7744
21
1.430MCCCN(CCC)CCCNC(=O)c1cc2c(nn(C)c2s1)c3ccc(OC)c(OC)c3InChI=1S/C24H34N4O3S/c1-6-12-28(13-7-2)14-8-11-25-23(29)21-16-18-22(26-27(3)24(18)32-21)17-9-10-19(30-4)20(15-17)31-5/h9-10,15-16H,6-8,11-14H2,1-5H3,(H,25,29)LEJZVWKPAYYUCZ-UHFFFAOYSA-NMboxMMV000561SJ0000718544.0426
22
0.8450MCOc1ccc(cc1)C2Sc3ccccc3N=C4C2=C(O)c5ccccc45InChI=1S/C23H17NO2S/c1-26-15-12-10-14(11-13-15)23-20-21(16-6-2-3-7-17(16)22(20)25)24-18-8-4-5-9-19(18)27-23/h2-13,23,25H,1H3HXUXYRJTNVKJTO-UHFFFAOYSA-NMboxMMV000563GNF-Pf-51290.2383
23
0.1940MCCc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1InChI=1S/C18H18N2O/c1-3-13-4-6-14(7-5-13)19-18-10-12(2)16-9-8-15(21)11-17(16)20-18/h4-11,21H,3H2,1-2H3,(H,19,20)TXAHZBLJKKTYRX-UHFFFAOYSA-NMboxMMV000570SJ0000775720.7325
24
0.7350MCOc1ccc(cc1)C2=CC(=O)Oc3c4CN(Cc5ccc(F)cc5)COc4ccc23InChI=1S/C25H20FNO4/c1-29-19-8-4-17(5-9-19)21-12-24(28)31-25-20(21)10-11-23-22(25)14-27(15-30-23)13-16-2-6-18(26)7-3-16/h2-12H,13-15H2,1H3PXYOGWFHUSGTGE-UHFFFAOYSA-NMboxMMV000604SJ0000925405.2107
25
ND0MCOc1ccc(cc1)C(O)(CCC(C)C)C(CN2CCOCC2)c3ccc(Cl)cc3InChI=1S/C25H34ClNO3/c1-19(2)12-13-25(28,21-6-10-23(29-3)11-7-21)24(18-27-14-16-30-17-15-27)20-4-8-22(26)9-5-20/h4-11,19,24,28H,12-18H2,1-3H3BKARIVRTTVHMED-UHFFFAOYSA-NMboxMMV000617SJ0000930044.6141
26
1.380MCCCCC(O)(C(CN1CCOCC1)c2ccc(Cl)cc2)c3ccc(Cl)cc3InChI=1S/C23H29Cl2NO2/c1-2-3-12-23(27,19-6-10-21(25)11-7-19)22(17-26-13-15-28-16-14-26)18-4-8-20(24)9-5-18/h4-11,22,27H,2-3,12-17H2,1H3BDFXCUHFXTXXJL-UHFFFAOYSA-NMboxMMV000619SJ0000930774.0149
27
ND0MCC(O)(C(CN1CCCCC1)c2ccccc2)c3ccc(Cl)cc3InChI=1S/C21H26ClNO/c1-21(24,18-10-12-19(22)13-11-18)20(17-8-4-2-5-9-17)16-23-14-6-3-7-15-23/h2,4-5,8-13,20,24H,3,6-7,14-16H2,1H3KHTUVFPJQCSGIT-UHFFFAOYSA-NMboxMMV000620SJ0000931250.9157
28
ND0MCCCCCCC(O)(C(CN1CCOCC1)c2ccccc2)c3ccc(F)cc3InChI=1S/C25H34FNO2/c1-2-3-4-8-15-25(28,22-11-13-23(26)14-12-22)24(21-9-6-5-7-10-21)20-27-16-18-29-19-17-27/h5-7,9-14,24,28H,2-4,8,15-20H2,1H3USSCYZYKABYKAR-UHFFFAOYSA-NMboxMMV000621SJ0000931803.1801
29
0.6480MCC1CCCCN1CCCNC(=O)c2ccc3c(c2)sc4nc(cn34)c5ccc(F)cc5InChI=1S/C25H27FN4OS/c1-17-5-2-3-13-29(17)14-4-12-27-24(31)19-8-11-22-23(15-19)32-25-28-21(16-30(22)25)18-6-9-20(26)10-7-18/h6-11,15-17H,2-5,12-14H2,1H3,(H,27,31)HUNTUYGOSLDWGM-UHFFFAOYSA-NMboxMMV000634SJ0001007380.6342
30
0.02021MCOc1ccc(NC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c4cccs4)cc1ClInChI=1S/C25H25ClN2O3S/c1-15(2)14-28-23(21-9-6-12-32-21)22(17-7-4-5-8-18(17)25(28)30)24(29)27-16-10-11-20(31-3)19(26)13-16/h4-13,15,22-23H,14H2,1-3H3,(H,27,29)ZVEVUZGCZYQIMB-UHFFFAOYSA-NMboxMMV000642
GNF-Pf-5511;SJ000101241
0.0914;0.1188
31
ND1MCOc1ccccc1CNC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c4cccs4InChI=1S/C26H28N2O3S/c1-17(2)16-28-24(22-13-8-14-32-22)23(19-10-5-6-11-20(19)26(28)30)25(29)27-15-18-9-4-7-12-21(18)31-3/h4-14,17,23-24H,15-16H2,1-3H3,(H,27,29)DRTXUXSSVIINLL-UHFFFAOYSA-NMboxMMV000648SJ0001012513.1587
32
1.321MCCOc1ccccc1CNC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c4cccs4InChI=1S/C27H30N2O3S/c1-4-32-22-13-8-5-10-19(22)16-28-26(30)24-20-11-6-7-12-21(20)27(31)29(17-18(2)3)25(24)23-14-9-15-33-23/h5-15,18,24-25H,4,16-17H2,1-3H3,(H,28,30)LMSHBISGTIUFDO-UHFFFAOYSA-NMboxMMV000653SJ0001012771.4331
33
0.03671MCOc1ccc(NC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c4cccs4)cc1InChI=1S/C25H26N2O3S/c1-16(2)15-27-23(21-9-6-14-31-21)22(19-7-4-5-8-20(19)25(27)29)24(28)26-17-10-12-18(30-3)13-11-17/h4-14,16,22-23H,15H2,1-3H3,(H,26,28)LGNTZQIHXXXLLH-UHFFFAOYSA-NMboxMMV000662SJ0001012870.1021
34
0.4540MCc1ccc(cc1)C2CC(n3nc(cc3N2)C(=O)N4CCN(CC4)C(c5ccccc5)c6ccccc6)C(F)(F)FInChI=1S/C32H32F3N5O/c1-22-12-14-23(15-13-22)26-20-28(32(33,34)35)40-29(36-26)21-27(37-40)31(41)39-18-16-38(17-19-39)30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,21,26,28,30,36H,16-20H2,1H3SZQXHLKSXDMJKW-UHFFFAOYSA-NMboxMMV000699SJ0001113400.6684
35
1.10Mc1(Nc(cc2)ccc2N(CC3)CCN3C)c4c(ccc(OC)c4)ncc1C(OCC)=OInChI=1S/C24H28N4O3/c1-4-31-24(29)21-16-25-22-10-9-19(30-3)15-20(22)23(21)26-17-5-7-18(8-6-17)28-13-11-27(2)12-14-28/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,26)WCDCWOPXWWVJBQ-UHFFFAOYSA-NMboxMMV000704
GNF-Pf-264;SJ000111745
1.091;0.5746
36
1.0150MCc1ccnc(NC(c2cccc(OCc3ccccc3)c2)c4ccc5cccnc5c4O)c1InChI=1S/C29H25N3O2/c1-20-14-16-30-26(17-20)32-27(25-13-12-22-10-6-15-31-28(22)29(25)33)23-9-5-11-24(18-23)34-19-21-7-3-2-4-8-21/h2-18,27,33H,19H2,1H3,(H,30,32)YGDWDKVACVMXAO-UHFFFAOYSA-NMboxMMV000720
TCMDC-125558;SJ000112364
0.864359556;1.8131
37
0.3260MOc1ccc(cc1)c2nc(c3ccc4oc5ccc(cc5c4c3)c6[nH]c(nc6c7ccccc7)c8ccc(O)cc8)c([nH]2)c9ccccc9InChI=1S/C42H28N4O3/c47-31-17-11-27(12-18-31)41-43-37(25-7-3-1-4-8-25)39(45-41)29-15-21-35-33(23-29)34-24-30(16-22-36(34)49-35)40-38(26-9-5-2-6-10-26)44-42(46-40)28-13-19-32(48)20-14-28/h1-24,47-48H,(H,43,45)(H,44,46)LFPPEIQRWSPQQB-UHFFFAOYSA-NMboxMMV000753
GNF-Pf-1410;TCMDC-125639;SJ000113745
3.3;1.112712427;8.1132
38
ND0MOc1c(CN2CCN(CC2)c3ccccc3F)cc(Br)c4cccnc14InChI=1S/C20H19BrFN3O/c21-16-12-14(20(26)19-15(16)4-3-7-23-19)13-24-8-10-25(11-9-24)18-6-2-1-5-17(18)22/h1-7,12,26H,8-11,13H2VNMWKWVDDVPSBF-UHFFFAOYSA-NMboxMMV000760SJ0001140563.7605
39
0.4070MCCCOCc1cc(CN2CCN(CC2)c3cccc(Cl)c3)c(O)c4ncccc14InChI=1S/C24H28ClN3O2/c1-2-13-30-17-19-14-18(24(29)23-22(19)7-4-8-26-23)16-27-9-11-28(12-10-27)21-6-3-5-20(25)15-21/h3-8,14-15,29H,2,9-13,16-17H2,1H3MCPYFZZYCDSJLZ-UHFFFAOYSA-NMboxMMV000787SJ0001174511.0963
40
0.6970MCC(C)OCc1cc(CN2CCN(CC2)c3cccc(Cl)c3)c(O)c4ncccc14InChI=1S/C24H28ClN3O2/c1-17(2)30-16-19-13-18(24(29)23-22(19)7-4-8-26-23)15-27-9-11-28(12-10-27)21-6-3-5-20(25)14-21/h3-8,13-14,17,29H,9-12,15-16H2,1-2H3IENYQAIEIIEHTE-UHFFFAOYSA-NMboxMMV000788SJ0001174550.9409
41
1.080MOC(CNCc1ccccc1)Cn2c3ccccc3c4ccccc24InChI=1S/C22H22N2O/c25-18(15-23-14-17-8-2-1-3-9-17)16-24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h1-13,18,23,25H,14-16H2CDKKRSGGFNLVQB-UHFFFAOYSA-NMboxMMV000839SJ0001280543.7561
42
0.660MOC(CNC1CCCC1)Cn2c3ccccc3c4ccccc24InChI=1S/C20H24N2O/c23-16(13-21-15-7-1-2-8-15)14-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-6,9-12,15-16,21,23H,1-2,7-8,13-14H2UIWHEXAVANZGHK-UHFFFAOYSA-NMboxMMV000848SJ0001306531.0825
43
1.21PClc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=S)NCc3occc3InChI=1S/C16H18ClN3O3S2/c17-13-3-5-15(6-4-13)25(21,22)20-9-7-19(8-10-20)16(24)18-12-14-2-1-11-23-14/h1-6,11H,7-10,12H2,(H,18,24)XWLQYIAABSEIQV-UHFFFAOYSA-NPbox
MMV000858
44
1.10PCOc1cccc2c(C)nc(N=C(N)N)nc12InChI=1S/C11H13N5O/c1-6-7-4-3-5-8(17-2)9(7)15-11(14-6)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)UCVBIIAYDZYJNW-UHFFFAOYSA-NPbox
MMV000907
45
ND0MCc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1FInChI=1S/C14H12ClFN2O/c1-9-5-6-12(8-13(9)16)18-14(19)17-11-4-2-3-10(15)7-11/h2-8H,1H3,(H2,17,18,19)DWIRVJIYXZLKBW-UHFFFAOYSA-NMboxMMV000911SJ00015056615
46
1.241MCOc1ccc2C3CC(=Nc4ccccc4N3C(=O)c2c1OC)c5ccc(C)cc5InChI=1S/C25H22N2O3/c1-15-8-10-16(11-9-15)19-14-21-17-12-13-22(29-2)24(30-3)23(17)25(28)27(21)20-7-5-4-6-18(20)26-19/h4-13,21H,14H2,1-3H3CFQPOWRJAPPJEW-UHFFFAOYSA-NMboxMMV000917SJ0001524352.5292
47
0.5890Mn1c(NCc2ccccc2)c3c(cccc3)nc1Nc(cc4)ccc4OCInChI=1S/C22H20N4O/c1-27-18-13-11-17(12-14-18)24-22-25-20-10-6-5-9-19(20)21(26-22)23-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H2,23,24,25,26)GFDLOQVUVBBATG-UHFFFAOYSA-NMboxMMV000963
GNF-Pf-3570;SJ000171111
0.2125;1.3075
48
ND0MOC1(CC(=O)c2ccccc2O1)C(F)(F)C(F)(F)FInChI=1S/C11H7F5O3/c12-10(13,11(14,15)16)9(18)5-7(17)6-3-1-2-4-8(6)19-9/h1-4,18H,5H2BKZKADMBAHDGRH-UHFFFAOYSA-NMboxMMV000972SJ0001750592.5741
49
1.430Mc1(N(CC2)CCN2C)c3c(nc(Nc(ccc4O)cc4)n1)cccc3InChI=1S/C19H21N5O/c1-23-10-12-24(13-11-23)18-16-4-2-3-5-17(16)21-19(22-18)20-14-6-8-15(25)9-7-14/h2-9,25H,10-13H2,1H3,(H,20,21,22)VTHMRLOUPKJVSL-UHFFFAOYSA-NMboxMMV000986
GNF-Pf-3723;SJ000180366
0.626;2.7481
50
0.4280Mn1c(NCCO)c2c(cccc2)nc1Nc(ccc(C)c3C)c3InChI=1S/C18H20N4O/c1-12-7-8-14(11-13(12)2)20-18-21-16-6-4-3-5-15(16)17(22-18)19-9-10-23/h3-8,11,23H,9-10H2,1-2H3,(H2,19,20,21,22)RHZLKBRFIAZMTN-UHFFFAOYSA-NMboxMMV001038
GNF-Pf-2941;SJ000200944
0.1747;0.8432
51
0.590MOCCNc1nc(Nc2ccc(Cl)c(Cl)c2)nc3ccccc13InChI=1S/C16H14Cl2N4O/c17-12-6-5-10(9-13(12)18)20-16-21-14-4-2-1-3-11(14)15(22-16)19-7-8-23/h1-6,9,23H,7-8H2,(H2,19,20,21,22)ZGMMVVYGDFQTBB-UHFFFAOYSA-NMboxMMV001041
GNF-Pf-3259;SJ000201788
0.1399;15
52
1.260MCC(C)c1ccc(CNCC(O)c2ccccc2)cc1InChI=1S/C18H23NO/c1-14(2)16-10-8-15(9-11-16)12-19-13-18(20)17-6-4-3-5-7-17/h3-11,14,18-20H,12-13H2,1-2H3ABAYPBNJVATNDZ-UHFFFAOYSA-NMboxMMV001049SJ0002105831.3455
53
1.11PCCCS(=O)(=O)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1InChI=1S/C17H24F3NO3S/c1-2-11-25(23,24)21-9-7-16(13-22,8-10-21)12-14-5-3-4-6-15(14)17(18,19)20/h3-6,22H,2,7-13H2,1H3WCSODLHQPQAIJK-UHFFFAOYSA-NPbox
MMV001059
54
ND0MCCOc1cccc2sc(nc12)N(Cc3cccnc3)C(=O)C4CCCCC4InChI=1S/C22H25N3O2S/c1-2-27-18-11-6-12-19-20(18)24-22(28-19)25(15-16-8-7-13-23-14-16)21(26)17-9-4-3-5-10-17/h6-8,11-14,17H,2-5,9-10,15H2,1H3RNVMJWXSJBTWTP-UHFFFAOYSA-NMboxMMV001230SJ0002602313.0426
55
0MCOc1ccc2sc(nc2c1)N(Cc3cccnc3)C(=O)c4ccc(cc4)C#NInChI=1S/C22H16N4O2S/c1-28-18-8-9-20-19(11-18)25-22(29-20)26(14-16-3-2-10-24-13-16)21(27)17-6-4-15(12-23)5-7-17/h2-11,13H,14H2,1H3DFAPSRVPHLAGPM-UHFFFAOYSA-NMboxMMV001239SJ00026026115
56
0MCOc1ccc(C)c2sc(nc12)N(Cc3cccnc3)C(=O)c4ccc(cc4)C#NInChI=1S/C23H18N4O2S/c1-15-5-10-19(29-2)20-21(15)30-23(26-20)27(14-17-4-3-11-25-13-17)22(28)18-8-6-16(12-24)7-9-18/h3-11,13H,14H2,1-2H3SSIMQXGQNYOUGF-UHFFFAOYSA-NMboxMMV001241SJ00026027215
57
0.2060MCSc1ccccc1C(=O)Nc2nc(cs2)c3ccccn3InChI=1S/C16H13N3OS2/c1-21-14-8-3-2-6-11(14)15(20)19-16-18-13(10-22-16)12-7-4-5-9-17-12/h2-10H,1H3,(H,18,19,20)ZJARZYJNVSBADE-UHFFFAOYSA-NMboxMMV001246SJ0002623136.8236
58
0.5380MCCCCc1ccc(NS(=O)(=O)c2cc3CCN4C(=O)CCc(c2)c34)cc1InChI=1S/C21H24N2O3S/c1-2-3-4-15-5-8-18(9-6-15)22-27(25,26)19-13-16-7-10-20(24)23-12-11-17(14-19)21(16)23/h5-6,8-9,13-14,22H,2-4,7,10-12H2,1H3GDEYSCBSQAECPV-UHFFFAOYSA-NMboxMMV001255SJ00026930415
59
ND0MClc1cccc(NC(=O)Nc2ccc(Br)cc2)c1InChI=1S/C13H10BrClN2O/c14-9-4-6-11(7-5-9)16-13(18)17-12-3-1-2-10(15)8-12/h1-8H,(H2,16,17,18)UKINRRRVXPZMRM-UHFFFAOYSA-NMboxMMV001318SJ00029263615
60
0.75550MCC1CC(C)CN(C1)C(=O)c2ccc(Cl)cc2ClInChI=1S/C14H17Cl2NO/c1-9-5-10(2)8-17(7-9)14(18)12-4-3-11(15)6-13(12)16/h3-4,6,9-10H,5,7-8H2,1-2H3AGNPAMOKUJCURB-UHFFFAOYSA-NMboxMMV001344SJ0002982721.3211
61
ND0PCOC(=O)C1=C(C)NC(=C(C1c2cccc3nonc23)C(=O)OC(C)C)CInChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3HMJIYCCIJYRONP-UHFFFAOYSA-NPbox
MMV001493
62
ND0PCC1CS(=O)(=O)CCN1\N=C\c2oc(cc2)[N+](=O)[O-]InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+ARFHIAQFJWUCFH-IZZDOVSWSA-NPbox
MMV001499
63
ND0PCNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3RTHCYVBBDHJXIQ-UHFFFAOYSA-NPbox
MMV001561
64
ND0PNCCCC(N)(C(F)F)C(=O)OInChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)VLCYCQAOQCDTCN-UHFFFAOYSA-NPbox
MMV001625
65
ND0PO=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2FSVJFNAIGNNGKK-UHFFFAOYSA-NPbox
MMV002529
66
ND0PCCN(CC)C(=O)N1CCN(C)CC1InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3RCKMWOKWVGPNJF-UHFFFAOYSA-NPbox
MMV002816
67
ND0POc1c(I)cc(I)c2cccnc12InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13HUXZFQZANDVDGMM-UHFFFAOYSA-NPbox
MMV002817
68
ND0PCOC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)OPXLLQIJSORQAM-UHFFFAOYSA-NPbox
MMV003152
69
ND0PClC1=CC(N=C(N)O2)=C2C=C1InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)YGCODSQDUUUKIV-UHFFFAOYSA-NPbox
MMV003270
70
ND0PCN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3WEUCDJCFJHYFRL-UHFFFAOYSA-NPbox
MMV004168
71
0.05810Mc(c(ccn1)NCCN(CC)CC)(ccc(Cl)c2)c12InChI=1S/C15H20ClN3/c1-3-19(4-2)10-9-18-14-7-8-17-15-11-12(16)5-6-13(14)15/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)OJGAAQMNLKYWSQ-UHFFFAOYSA-NMboxMMV006087GNF-Pf-56230.00716
72
0.7760MC(Nc1nc(Nc2ccccc2)nc3ccccc13)c4ccccc4InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)TZQBMINEPXWUBX-UHFFFAOYSA-NMboxMMV006169GNF-Pf-41800.1579
73
0.14150MCN1CCN(CC1)c2ccc(Nc3c4ccccc4nc5ccccc35)cc2InChI=1S/C24H24N4/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)QZKGUNQLVFEEBA-UHFFFAOYSA-NMboxMMV006172
GNF-Pf-3427;TCMDC-123912
0.0567;0.644666095
74
0.89050MClc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)NCc3occc3InChI=1S/C17H19ClN2O4S/c18-14-3-5-16(6-4-14)25(22,23)20-9-7-13(8-10-20)17(21)19-12-15-2-1-11-24-15/h1-6,11,13H,7-10,12H2,(H,19,21)LETUQHBGUBCUTE-UHFFFAOYSA-NMboxMMV006188GNF-Pf-46920.514
75
0.30MCc1cc(NCCN2CCCCC2)c3ccc4ccccc4c3n1InChI=1S/C21H25N3/c1-16-15-20(22-11-14-24-12-5-2-6-13-24)19-10-9-17-7-3-4-8-18(17)21(19)23-16/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,22,23)QITUAKDIBCEXLI-UHFFFAOYSA-NMboxMMV006203GNF-Pf-44310.0441
76
0.51PBrc1ccc2NC(=O)C3(NCCc4c3[nH]c5ccccc45)c2c1InChI=1S/C18H14BrN3O/c19-10-5-6-15-13(9-10)18(17(23)22-15)16-12(7-8-20-18)11-3-1-2-4-14(11)21-16/h1-6,9,20-21H,7-8H2,(H,22,23)PNLXNAGKABBCNM-UHFFFAOYSA-NPbox
MMV006239
77
0.3140MCCOC(=O)c1cnc2c(C)cccc2c1Nc3ccc(cc3)C(=O)CInChI=1S/C21H20N2O3/c1-4-26-21(25)18-12-22-19-13(2)6-5-7-17(19)20(18)23-16-10-8-15(9-11-16)14(3)24/h5-12H,4H2,1-3H3,(H,22,23)INBPMTNLYMLYAC-UHFFFAOYSA-NMboxMMV006250GNF-Pf-54090.1187
78
0.3780MCCC1=C(C)C(=N)c2ccccc2N1CInChI=1S/C13H16N2/c1-4-11-9(2)13(14)10-7-5-6-8-12(10)15(11)3/h5-8,14H,4H2,1-3H3PZWRJRCMVZQVJZ-UHFFFAOYSA-NMboxMMV006278GNF-Pf-44080.701
79
0.3910Mc1(c(ccn2)NCCN(CC)CC)c2cc(cccc3)c3c1InChI=1S/C19H23N3/c1-3-22(4-2)12-11-21-18-9-10-20-19-14-16-8-6-5-7-15(16)13-17(18)19/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,20,21)UWOLEGVHCLTYCB-UHFFFAOYSA-NMboxMMV006303GNF-Pf-51770.02859
80
0.05150MCN(C)c1ccc(C=CC2=NC(=O)c3ccccc3O2)cc1InChI=1S/C18H16N2O2/c1-20(2)14-10-7-13(8-11-14)9-12-17-19-18(21)15-5-3-4-6-16(15)22-17/h3-12H,1-2H3PESIVUUPADYIOC-UHFFFAOYSA-NMboxMMV006309
GNF-Pf-5367;TCMDC-123870;GNF-Pf-3853
0.0959;0.044597958;0.1303
81
0.6620MCc1cc(Nc2cccc(F)c2)nc(NCc3ccccc3)n1InChI=1S/C18H17FN4/c1-13-10-17(22-16-9-5-8-15(19)11-16)23-18(21-13)20-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,20,21,22,23)CTOCGJNJJGMVFB-UHFFFAOYSA-NMboxMMV006319GNF-Pf-25340.0722
82
0.80PCN(C)CCNc1ncnc2c3cc(C)ccc3[nH]c12InChI=1S/C15H19N5/c1-10-4-5-12-11(8-10)13-14(19-12)15(18-9-17-13)16-6-7-20(2)3/h4-5,8-9,19H,6-7H2,1-3H3,(H,16,17,18)BAKMZCRWKFNYMP-UHFFFAOYSA-NPbox
MMV006372
83
0.41450MFc1cccc(c1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45InChI=1S/C22H14FNOS/c23-14-7-5-6-13(12-14)22-19-20(15-8-1-2-9-16(15)21(19)25)24-17-10-3-4-11-18(17)26-22/h1-12,19,22HOZYJOQMLIVLHOG-UHFFFAOYSA-NMboxMMV006389GNF-Pf-45430.0867
84
0.07821MCOc1cc(OC)c(cc1Cl)N(C)C(=O)c2cc3CS(=O)(=O)c4ccccc4c3s2InChI=1S/C21H18ClNO5S2/c1-23(15-9-14(22)16(27-2)10-17(15)28-3)21(24)18-8-12-11-30(25,26)19-7-5-4-6-13(19)20(12)29-18/h4-10H,11H2,1-3H3RXQJJBRAANNIDY-UHFFFAOYSA-NMboxMMV006427GNF-Pf-47580.113
85
0.03281MCC(C)CN1C(C(C(=O)Nc2cc(C)on2)c3ccccc3C1=O)c4cccs4InChI=1S/C22H23N3O3S/c1-13(2)12-25-20(17-9-6-10-29-17)19(15-7-4-5-8-16(15)22(25)27)21(26)23-18-11-14(3)28-24-18/h4-11,13,19-20H,12H2,1-3H3,(H,23,24,26)YCGDUUJJIKNHJN-UHFFFAOYSA-NMboxMMV006429GNF-Pf-55370.0856
86
0.1960MCCCN(CCC)CC(O)COc1ccccc1C(=O)Nc2ccccc2InChI=1S/C22H30N2O3/c1-3-14-24(15-4-2)16-19(25)17-27-21-13-9-8-12-20(21)22(26)23-18-10-6-5-7-11-18/h5-13,19,25H,3-4,14-17H2,1-2H3,(H,23,26)WUHHKFJFGLSSEG-UHFFFAOYSA-NMboxMMV006455
GNF-Pf-5523;TCMDC-125708
0.365;0.799450273
87
0.1180MCCOC(=O)c1ccc2nc(cc(O)c2c1)c3ccccc3InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20)MGUKTDNBGKTMHQ-UHFFFAOYSA-NMboxMMV006457GNF-Pf-44750.549
88
0.3040MC(Cc1c[nH]c2ccccc12)Nc3c4ccccc4nc5ccccc35InChI=1S/C23H19N3/c1-4-10-20-17(7-1)16(15-25-20)13-14-24-23-18-8-2-5-11-21(18)26-22-12-6-3-9-19(22)23/h1-12,15,25H,13-14H2,(H,24,26)BBZAEOUKIQSLMH-UHFFFAOYSA-NMboxMMV006513GNF-Pf-45400.086
89
0.480MCCOc1ccc2nc(C)cc(Nc3ccc(Br)cc3)c2c1InChI=1S/C18H17BrN2O/c1-3-22-15-8-9-17-16(11-15)18(10-12(2)20-17)21-14-6-4-13(19)5-7-14/h4-11H,3H2,1-2H3,(H,20,21)MZVSIBXXRHWCLZ-UHFFFAOYSA-NMboxMMV006522GNF-Pf-28070.1135
90
0.7070Mc12c(ncnc1NCCN(CC)CC)c3c(ccc(Br)c3)[nH]2InChI=1S/C16H20BrN5/c1-3-22(4-2)8-7-18-16-15-14(19-10-20-16)12-9-11(17)5-6-13(12)21-15/h5-6,9-10,21H,3-4,7-8H2,1-2H3,(H,18,19,20)JVJPNYGWKLOKTR-UHFFFAOYSA-NMboxMMV006545GNF-Pf-32740.288
91
0.2680MCc1cc(C)c2CN(Cc3ccccc3Cl)COc2c1InChI=1S/C17H18ClNO/c1-12-7-13(2)15-10-19(11-20-17(15)8-12)9-14-5-3-4-6-16(14)18/h3-8H,9-11H2,1-2H3ZYENOBGPADGVLM-UHFFFAOYSA-NMboxMMV006558GNF-Pf-48060.1918
92
0.70Mc12c(ncnc1NCCCN(CC3)CCO3)c4c(ccc(Cl)c4)[nH]2InChI=1S/C17H20ClN5O/c18-12-2-3-14-13(10-12)15-16(22-14)17(21-11-20-15)19-4-1-5-23-6-8-24-9-7-23/h2-3,10-11,22H,1,4-9H2,(H,19,20,21)ULJISGNQAXNPOC-UHFFFAOYSA-NMboxMMV006587GNF-Pf-44780.1089
93
0.51851MCCOC(=O)C1=CN(C)C=C(C1c2cc(Br)c(OCC)c(OC)c2)C(=O)OCCInChI=1S/C21H26BrNO6/c1-6-27-19-16(22)9-13(10-17(19)26-5)18-14(20(24)28-7-2)11-23(4)12-15(18)21(25)29-8-3/h9-12,18H,6-8H2,1-5H3FBKIPJLWVIZHGV-UHFFFAOYSA-NMboxMMV006656GNF-Pf-39040.913
94
40MCN(C)CCNc1cc(nc2ccccc12)c3ccccc3InChI=1S/C19H21N3/c1-22(2)13-12-20-19-14-18(15-8-4-3-5-9-15)21-17-11-7-6-10-16(17)19/h3-11,14H,12-13H2,1-2H3,(H,20,21)QWAVSGXBYFASKZ-UHFFFAOYSA-NMboxMMV006704GNF-Pf-23230.692
95
0.6830Mn1(c2c(cccc2)n3)c3c(C#N)c(C)cc1N(CC4)CCN4C5CCCC5InChI=1S/C22H25N5/c1-16-14-21(26-12-10-25(11-13-26)17-6-2-3-7-17)27-20-9-5-4-8-19(20)24-22(27)18(16)15-23/h4-5,8-9,14,17H,2-3,6-7,10-13H2,1H3GSOYKOOBWAVEGP-UHFFFAOYSA-NMboxMMV006706GNF-Pf-32450.743
96
0.60PCOc1cc2ncnc(NC3CCN(Cc4ccccc4)CC3)c2cc1OCInChI=1S/C22H26N4O2/c1-27-20-12-18-19(13-21(20)28-2)23-15-24-22(18)25-17-8-10-26(11-9-17)14-16-6-4-3-5-7-16/h3-7,12-13,15,17H,8-11,14H2,1-2H3,(H,23,24,25)QGLMINHDDNFQAQ-UHFFFAOYSA-NPbox
MMV006741
97
ND0MCC1=CC(=O)Oc2c1ccc3oc(C(=O)c4ccccc4)c(C)c23InChI=1S/C20H14O4/c1-11-10-16(21)24-20-14(11)8-9-15-17(20)12(2)19(23-15)18(22)13-6-4-3-5-7-13/h3-10H,1-2H3UEYKQFKCXMRWNW-UHFFFAOYSA-NMboxMMV006753GNF-Pf-46220.441
98
0.51151MCCOc1c(Br)cc(cc1OC)C2C(=CN(C)C=C2C(=O)OC)C(=O)OCInChI=1S/C19H22BrNO6/c1-6-27-17-14(20)7-11(8-15(17)24-3)16-12(18(22)25-4)9-21(2)10-13(16)19(23)26-5/h7-10,16H,6H2,1-5H3GHWXGIMICMXCPZ-UHFFFAOYSA-NMboxMMV006764GNF-Pf-49260.2925
99
0.9270MCOc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OCInChI=1S/C18H17N3O3/c1-23-15-9-11-8-13(17(19)21-14(11)10-16(15)24-2)18(22)20-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,19,21)(H,20,22)DXTQMJCEDQUJSJ-UHFFFAOYSA-NMboxMMV006767
GNF-Pf-3828;TCMDC-123992
0.409;1.129870807
100
0.4730MCC(C)CCNCC(O)Cn1c2ccccc2c3ccccc13InChI=1S/C20H26N2O/c1-15(2)11-12-21-13-16(23)14-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-10,15-16,21,23H,11-14H2,1-2H3RILRKUIAPLEMSF-UHFFFAOYSA-NMboxMMV006787GNF-Pf-46000.2009
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