| A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y | Z | AA | AB | AC | AD | AE | ||
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1 | columnName | Description | Target | Accession Number | Organism | Strain | Unit | Format | Assigned/input by | Source | ||||||||||||||||||||||
2 | OSM | OSM Identifier Code, OSM-(name of city where first made)-incremental integer | OSM-S-272 | Whoever first enters the molecule into the sheet. | ||||||||||||||||||||||||||||
3 | Internal ID | Identifier within OSM, usually from chemist | ||||||||||||||||||||||||||||||
4 | Pubchem CID | Pubchem identifier | ||||||||||||||||||||||||||||||
5 | ID | External unique identifier of the molecule, e.g. MMV code | MMV639965 | MMV's compound reg system, for anything evaluated by their network. | ||||||||||||||||||||||||||||
6 | SMILES | Chemical structure as a SMILES | c1ccccc1CN | Whoever adds first to this sheet | ||||||||||||||||||||||||||||
7 | InChI | Chemincal structure as InChi useful for unqueness check and some search engines | InChI=1S/C19H13ClF2 | Whoever adds first to this sheet | ||||||||||||||||||||||||||||
8 | InChi Key | Chemical structure as a InChi Key useful for some search engines | DQNFHRXLTAOFI | Whoever adds first to this sheet | ||||||||||||||||||||||||||||
9 | Series | Number assigned to structural class | 1 | Assigned by chemist | http://openwetware.org/wiki/OpenSourceMalaria:Compound_Series | |||||||||||||||||||||||||||
10 | PfaI EC50 (Inh) | In vitro EC50, micromolar, inherited data, NF54, 3H-Hypoxanthine, 72 h timepoint | Plasmodium falciparum | 0.1234 | http://malaria.ourexperiment.org/biological_data/11018/Samples_sent_for_in_vitro_efficacy_evaluation_against_Plasmodium_falciparum_asexual_blood_stage.html, Antimicrob Agents Chemother. 1979 Dec; 16(6): 710–718; http://malaria.ourexperiment.org/biological_data/8945/Assay_Methods_for_Inherited_Series_4_Compounds.html | |||||||||||||||||||||||||||
11 | Pfal IC50 (GSK) | In vitro IC50, micromolar, GSK | Plasmodium falciparum | http://malaria.ourexperiment.org/biological_data/10456; http://malaria.ourexperiment.org/biological_data/13274; http://malaria.ourexperiment.org/biological_data/1438; http://malaria.ourexperiment.org/biological_data/2722 | ||||||||||||||||||||||||||||
12 | Pfal IC50 (Syngene) | In vitro IC50, micromolar, Syngene | Plasmodium falciparum | http://malaria.ourexperiment.org/biological_data/11080; http://malaria.ourexperiment.org/biological_data/13863 | ||||||||||||||||||||||||||||
13 | Pfal IC50 (Dundee) | In vitro IC50, micromolar, Dundee | Plasmodium falciparum | http://malaria.ourexperiment.org/biological_data/11127 | ||||||||||||||||||||||||||||
14 | Pfal IC50 (Avery) | In vitro IC50, micromolar, Avery, Eskitis | http://malaria.ourexperiment.org/biological_data/1393; http://malaria.ourexperiment.org/biological_data/2430; http://malaria.ourexperiment.org/biological_data/6734; http://malaria.ourexperiment.org/biological_data/5010; http://malaria.ourexperiment.org/biological_data/5521; http://malaria.ourexperiment.org/biological_data/5981; http://malaria.ourexperiment.org/biological_data/7372 | |||||||||||||||||||||||||||||
15 | Pfal (K1) IC50 (Avery) | In vitro IC50, micromolar, Avery, Eskitis, K1 strain | http://malaria.ourexperiment.org/biological_data/1393 | |||||||||||||||||||||||||||||
16 | Pfal IC50 (Ralph) | In vitro IC50, micromolar, Ralph, Melbourne | http://malaria.ourexperiment.org/biological_data/1389; http://malaria.ourexperiment.org/biological_data/3152 | |||||||||||||||||||||||||||||
17 | Pfal IC50 (Guy) | In vitro IC50, micromolar, Guy, St Judes | 3D7 | http://malaria.ourexperiment.org/biological_data/11103 | ||||||||||||||||||||||||||||
18 | Pfal (K1) IC50 (Guy) | In vitro IC50, micromolar, Guy, St Judes K1 strain | K1 | http://malaria.ourexperiment.org/biological_data/11103 | ||||||||||||||||||||||||||||
19 | Pfal IC50 (Batra) | In vitro IC50, micromolar, Batra, CDRI India | 3D7 | http://malaria.ourexperiment.org/biological_data/2982 | ||||||||||||||||||||||||||||
20 | Pfal (K1) IC50 (Batra) | In vitro IC50, micromolar, Batra, CDRI India K1 strain | K1 | http://malaria.ourexperiment.org/biological_data/2982 | ||||||||||||||||||||||||||||
21 | PfaI EC50 uMol (Mean) | Average of comparable potency values. Manual use of 50 microM for "inactive" | ||||||||||||||||||||||||||||||
22 | Single Shot Inhibition % | Single shot Pf, 2 micromolar, % inhibition, GSK Tres Cantos | Plasmodium falciparum | http://malaria.ourexperiment.org/biological_data/10252 | ||||||||||||||||||||||||||||
23 | PRR (Rate of Killing) | Parasite Reduction Ratio (Rate of Killing) assay, for investigating Mechanism of Action | http://malaria.ourexperiment.org/biological_data/13274 | |||||||||||||||||||||||||||||
24 | Ion Regulation (ANU) | Whether compound displays activity in Kiaran Kirk Ion Regulation Assay | http://malaria.ourexperiment.org/biological_data/7934 | |||||||||||||||||||||||||||||
25 | DHODH | Inhibition of PFal Dihydroorotate dehydrogenase, IC50, micromolar, GSK | http://malaria.ourexperiment.org/biological_data/10811 | |||||||||||||||||||||||||||||
26 | Late Stage Gametocyte (Assay) | Potency in Late Stage Gametocyte Assay, Avery, micromolar, Pfs16-GFP transgenic NF54 (Fidock) | NF54 | http://malaria.ourexperiment.org/biological_data/3066; http://malaria.ourexperiment.org/biological_data/8329 | ||||||||||||||||||||||||||||
27 | Pb Liver Stage | Pb Liver schizont assay at UCSD, IC50, micromolar | http://malaria.ourexperiment.org/biological_data/9770; http://malaria.ourexperiment.org/biological_data/8227 | |||||||||||||||||||||||||||||
28 | HepG2 | HepG2 cytotoxicity, UCSD assay, micromolar | http://malaria.ourexperiment.org/biological_data/9770; http://malaria.ourexperiment.org/biological_data/8227 | |||||||||||||||||||||||||||||
29 | Cytotox HEK293 (120) | Cytotoxicity against HEK293, Avery lab, %inhibition at 120 micromolar | http://malaria.ourexperiment.org/biological_data/1393 | |||||||||||||||||||||||||||||
30 | Cytotox HEK293 (40) | Cytotoxicity against HEK293, Avery lab, %inhibition at 40 micromolar | http://malaria.ourexperiment.org/biological_data/6734 | |||||||||||||||||||||||||||||
31 | Cytotox Vero MTT | Cytotoxicity against Vero cell line (C1008, monkey kidney fibroblast), CC50, micromolar | http://malaria.ourexperiment.org/biological_data/2982 | |||||||||||||||||||||||||||||
32 | Cytotox THP1 | Cytotoxicity against THP1 cells, micromolar | http://malaria.ourexperiment.org/biological_data/11081 | |||||||||||||||||||||||||||||
33 | hERG pIC50 | human ether a go-go related gene (hERG) K+ channel using IonWorks patch clamp electrophysiology | HERG | Q12809 | Homo sapiens | 2.5 | Essen Biosciences: http://malaria.ourexperiment.org/biological_data/9562; http://malaria.ourexperiment.org/biological_data/2999. AstraZeneca: http://malaria.ourexperiment.org/biological_data/11081 | |||||||||||||||||||||||||
34 | t1/2 HLM (Monash) | Turnover in human liver microsomes, half-life in mins, performed at Monash University | Homo sapiens | 100 | http://malaria.ourexperiment.org/biological_data/8408; http://malaria.ourexperiment.org/biological_data/3101; http://malaria.ourexperiment.org/biological_data/7661 | |||||||||||||||||||||||||||
35 | t1/2 HLM (Inh) | Turnover in human liver microsomes, half-life in mins, inherited data | Homo sapiens | http://malaria.ourexperiment.org/osdd_malaria_shared/7949; details http://malaria.ourexperiment.org/biological_data/8945 | ||||||||||||||||||||||||||||
36 | t1/2 MLM (Monash) | Turnover in mouse liver microsomes, half-life in mins, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8408 | |||||||||||||||||||||||||||||
37 | t1/2 RLM (Inh) | Turnover in rat liver microsomes, half-life in mins, inherited data | Rattus norvegicus | 100 | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 ; details http://malaria.ourexperiment.org/biological_data/8945 | |||||||||||||||||||||||||||
38 | t1/2 HCH (Monash) | Turnover in human cryopreserved hepatocytes, half life in mins, performed at Monash University | Homo sapiens | http://malaria.ourexperiment.org/biological_data/8464 | ||||||||||||||||||||||||||||
39 | t1/2 RCH (Monash) | Turnover in rat cryopreserved hepatocytes, half life in mins, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8464 | |||||||||||||||||||||||||||||
40 | t1/2 plasma Human | Degradation half life, min, human plasma, Monash | http://malaria.ourexperiment.org/biological_data/3598 | |||||||||||||||||||||||||||||
41 | t1/2 plasma Mouse | Degradation half life, min, mouse plasma, Monash | http://malaria.ourexperiment.org/biological_data/3598 | |||||||||||||||||||||||||||||
42 | %remain plasma Human | %remaining in human plasma at 240 min relative to samples at 2 min, Monash | http://malaria.ourexperiment.org/biological_data/3598 | |||||||||||||||||||||||||||||
43 | %remain plasma Mouse | %remaining in mouse plasma at 240 min relative to samples at 2 min, Monash | http://malaria.ourexperiment.org/biological_data/3598 | |||||||||||||||||||||||||||||
44 | CLint HLM (Monash) | Clearance in human liver microsomes µL/min/mg protein, performed at Monash University | Homo sapiens | 25 | http://malaria.ourexperiment.org/biological_data/8408; http://malaria.ourexperiment.org/biological_data/3101; http://malaria.ourexperiment.org/biological_data/7661 | |||||||||||||||||||||||||||
45 | CLint HLM (Inh) | Clearance in human liver microsomes µL/min/mg protein, inherited data | Homo sapiens | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | ||||||||||||||||||||||||||||
46 | CLint MLM (Monash) | Clearance in mouse liver microsomes µL/min/mg protein, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8408 | |||||||||||||||||||||||||||||
47 | CLint RLM (Inh) | Clearance in rat liver microsomes µL/min/mg protein, inherited data | Rattus norvegicus | 25 | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||
48 | CLint HCH (Monash) | Clearance in human cryopreserved hepatocytes µL/min/10^6 cells, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8464 | |||||||||||||||||||||||||||||
49 | CLint RCH (Monash) | Clearance in rat cryopreserved hepatocytes µL/min/10^6 cells, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8464 | |||||||||||||||||||||||||||||
50 | EH H M'some (Monash) | Human Microsome-predicted hepatic extraction ratio, performed at Monash University | Homo sapiens | http://malaria.ourexperiment.org/biological_data/8408 | ||||||||||||||||||||||||||||
51 | EH M M'some (Monash) | Mouse Microsome-predicted hepatic extraction ratio, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8408 | |||||||||||||||||||||||||||||
52 | EH H H'cyte (Monash) | Human Hepatocyte-predicted hepatic extraction ratio, performed at Monash University | Homo sapiens | http://malaria.ourexperiment.org/biological_data/8464 | ||||||||||||||||||||||||||||
53 | EH R H'cyte (Monash) | Rat Hepatocyte-predicted hepatic extraction ratio, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8464 | |||||||||||||||||||||||||||||
54 | LogD 3.0 (Monash) | Measured partition coefficient at pH 3.0, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8408 | |||||||||||||||||||||||||||||
55 | LogD 7.4 (Monash) | Measured partition coefficient at pH 7.4, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8408 | |||||||||||||||||||||||||||||
56 | Sol 2.0 ug/mL (Monash) | Measured solubility at pH 2.0, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8408; http://malaria.ourexperiment.org/biological_data/3101; http://malaria.ourexperiment.org/biological_data/7661 | |||||||||||||||||||||||||||||
57 | Sol 6.5 ug/mL (Monash) | Measured solubility at pH 6.5, performed at Monash University | http://malaria.ourexperiment.org/biological_data/8408; http://malaria.ourexperiment.org/biological_data/3101; http://malaria.ourexperiment.org/biological_data/7661 | |||||||||||||||||||||||||||||
58 | Sol 6.8 uM (Inh) | Measured solubility at pH 6.8 in micromolar, inherited data | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||||
59 | Sol 7.4 uM (Inh) | Measured solubility at pH 6.8 in micromolar, inherited data | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||||
60 | cPPB % (Monash) | Measured plasma protein binding, performed at Monash University | ||||||||||||||||||||||||||||||
61 | CL Rat (Inh) | Rat in vivo PK, mL/min/kg, inherited data | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||||
62 | Vss Rat (Inh) | Rat in vivo PK, L/kg, inherited data | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||||
63 | T1/2 Rat (Inh) | Rat in vivo PK, hours, inherited data | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||||
64 | Tmax Rat (Inh) | Rat in vivo PK, hours, inherited data | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||||
65 | Oral F Rat (Inh) | Rat in vivo PK, %, inherited data | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||||
66 | Dofetilide (Inh) | Dofetilide binding assay, IC50, uM, inherited data | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||||
67 | Cerep (Inh) | Cerep Panel Hits, number, inherited data | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||||
68 | Vivo NOD/SCID ED90 | NODscidIL2Rγnull mice, po dosing, qd for 4d, mg/kg, inherited data | http://malaria.ourexperiment.org/osdd_malaria_shared/7949 | |||||||||||||||||||||||||||||
69 | Vivo Berghei %activity | In vivo, P. Berghei, Swiss TPH, % activity | http://malaria.ourexperiment.org/biological_data/3160 | |||||||||||||||||||||||||||||
70 | Vivo Parasit Cl | Snapshot, % clearance, SCID | http://malaria.ourexperiment.org/biological_data/9191 | |||||||||||||||||||||||||||||
71 | Aldehyde Oxidase | The compounds were incubated in 1 mg/mL cytosol out to 3 hours. | ||||||||||||||||||||||||||||||
72 | ||||||||||||||||||||||||||||||||
73 | ||||||||||||||||||||||||||||||||
74 | ||||||||||||||||||||||||||||||||
75 | ||||||||||||||||||||||||||||||||
76 | ||||||||||||||||||||||||||||||||
77 | ||||||||||||||||||||||||||||||||
78 | mw | Molecular weight | Da | Number | Calculated automatically using openchemlib-js | https://github.com/cheminfo/openchemlib-js | ||||||||||||||||||||||||||
79 | mf | Molecular formula | String | Calculated automatically using openchemlib-js | https://github.com/cheminfo/openchemlib-js | |||||||||||||||||||||||||||
80 | oclLogP | Calculated log P | Number | Calculated automatically using openchemlib-js | https://github.com/cheminfo/openchemlib-js | |||||||||||||||||||||||||||
81 | oclLogS | Calculated log S | Number | Calculated automatically using openchemlib-js | https://github.com/cheminfo/openchemlib-js | |||||||||||||||||||||||||||
82 | oclPSA | Calculated Polar Solvating Area | Number | Calculated automatically using openchemlib-js | https://github.com/cheminfo/openchemlib-js | |||||||||||||||||||||||||||
83 | oclRotatable | Number of rotatable bonds | Number | Calculated automatically using openchemlib-js | https://github.com/cheminfo/openchemlib-js | |||||||||||||||||||||||||||
84 | hDonor | Number of Hydrogen donor | Number | Calculated automatically using openchemlib-js | https://github.com/cheminfo/openchemlib-js | |||||||||||||||||||||||||||
85 | hAcceptor | Number of Hydrogen Acceptor | Number | Calculated automatically using openchemlib-js | https://github.com/cheminfo/openchemlib-js | |||||||||||||||||||||||||||
86 | em | Monoisotopic mass | Da | Number | Calculated automatically using openchemlib-js | https://github.com/cheminfo/openchemlib-js | ||||||||||||||||||||||||||
87 | ||||||||||||||||||||||||||||||||
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100 |