Malaria column description
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ABCDEFGHIJKLMNOPQRSTUVWXYZAAABACADAE
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columnNameDescriptionTargetAccession NumberOrganismStrainUnitFormatAssigned/input bySource
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OSM
OSM Identifier Code, OSM-(name of city where first made)-incremental integer
OSM-S-272Whoever first enters the molecule into the sheet.
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Internal IDIdentifier within OSM, usually from chemist
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Pubchem CIDPubchem identifier
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IDExternal unique identifier of the molecule, e.g. MMV codeMMV639965
MMV's compound reg system, for anything evaluated by their network.
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SMILESChemical structure as a SMILESc1ccccc1CNWhoever adds first to this sheet
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InChI
Chemincal structure as InChi useful for unqueness check and some search engines
InChI=1S/C19H13ClF2Whoever adds first to this sheet
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InChi KeyChemical structure as a InChi Key useful for some search enginesDQNFHRXLTAOFIWhoever adds first to this sheet
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SeriesNumber assigned to structural class1Assigned by chemist
http://openwetware.org/wiki/OpenSourceMalaria:Compound_Series
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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
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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
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Pfal IC50 (Syngene)In vitro IC50, micromolar, Syngene
Plasmodium falciparum
http://malaria.ourexperiment.org/biological_data/11080; http://malaria.ourexperiment.org/biological_data/13863
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Pfal IC50 (Dundee)In vitro IC50, micromolar, Dundee
Plasmodium falciparum
http://malaria.ourexperiment.org/biological_data/11127
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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
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Pfal (K1) IC50 (Avery)
In vitro IC50, micromolar, Avery, Eskitis, K1 strain
http://malaria.ourexperiment.org/biological_data/1393
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Pfal IC50 (Ralph)In vitro IC50, micromolar, Ralph, Melbourne
http://malaria.ourexperiment.org/biological_data/1389; http://malaria.ourexperiment.org/biological_data/3152
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Pfal IC50 (Guy)In vitro IC50, micromolar, Guy, St Judes3D7
http://malaria.ourexperiment.org/biological_data/11103
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Pfal (K1) IC50 (Guy)In vitro IC50, micromolar, Guy, St Judes K1 strainK1
http://malaria.ourexperiment.org/biological_data/11103
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Pfal IC50 (Batra)In vitro IC50, micromolar, Batra, CDRI India3D7
http://malaria.ourexperiment.org/biological_data/2982
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Pfal (K1) IC50 (Batra)
In vitro IC50, micromolar, Batra, CDRI India K1 strainK1
http://malaria.ourexperiment.org/biological_data/2982
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PfaI EC50 uMol (Mean)
Average of comparable potency values. Manual use of 50 microM for "inactive"
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Single Shot Inhibition %
Single shot Pf, 2 micromolar, % inhibition, GSK Tres Cantos
Plasmodium falciparum
http://malaria.ourexperiment.org/biological_data/10252
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PRR (Rate of Killing)
Parasite Reduction Ratio (Rate of Killing) assay, for investigating Mechanism of Action
http://malaria.ourexperiment.org/biological_data/13274
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Ion Regulation (ANU)
Whether compound displays activity in Kiaran Kirk Ion Regulation Assay
http://malaria.ourexperiment.org/biological_data/7934
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DHODHInhibition of PFal Dihydroorotate dehydrogenase, IC50, micromolar, GSK
http://malaria.ourexperiment.org/biological_data/10811
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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
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Pb Liver StagePb Liver schizont assay at UCSD, IC50, micromolar
http://malaria.ourexperiment.org/biological_data/9770; http://malaria.ourexperiment.org/biological_data/8227
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HepG2HepG2 cytotoxicity, UCSD assay, micromolar
http://malaria.ourexperiment.org/biological_data/9770; http://malaria.ourexperiment.org/biological_data/8227
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Cytotox HEK293 (120)
Cytotoxicity against HEK293, Avery lab, %inhibition at 120 micromolar
http://malaria.ourexperiment.org/biological_data/1393
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Cytotox HEK293 (40)
Cytotoxicity against HEK293, Avery lab, %inhibition at 40 micromolar
http://malaria.ourexperiment.org/biological_data/6734
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Cytotox Vero MTT
Cytotoxicity against Vero cell line (C1008, monkey kidney fibroblast), CC50, micromolar
http://malaria.ourexperiment.org/biological_data/2982
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Cytotox THP1Cytotoxicity against THP1 cells, micromolar
http://malaria.ourexperiment.org/biological_data/11081
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hERG pIC50
human ether a go-go related gene (hERG) K+ channel using IonWorks patch clamp electrophysiology
HERGQ12809Homo sapiens2.5
Essen Biosciences: http://malaria.ourexperiment.org/biological_data/9562; http://malaria.ourexperiment.org/biological_data/2999. AstraZeneca: http://malaria.ourexperiment.org/biological_data/11081
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t1/2 HLM (Monash)
Turnover in human liver microsomes, half-life in mins, performed at Monash University
Homo sapiens100
http://malaria.ourexperiment.org/biological_data/8408; http://malaria.ourexperiment.org/biological_data/3101; http://malaria.ourexperiment.org/biological_data/7661
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t1/2 HLM (Inh)Turnover in human liver microsomes, half-life in mins, inherited dataHomo sapiens
http://malaria.ourexperiment.org/osdd_malaria_shared/7949; details http://malaria.ourexperiment.org/biological_data/8945
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t1/2 MLM (Monash)
Turnover in mouse liver microsomes, half-life in mins, performed at Monash University
http://malaria.ourexperiment.org/biological_data/8408
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t1/2 RLM (Inh)Turnover in rat liver microsomes, half-life in mins, inherited dataRattus norvegicus100
http://malaria.ourexperiment.org/osdd_malaria_shared/7949 ; details http://malaria.ourexperiment.org/biological_data/8945
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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
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t1/2 RCH (Monash)
Turnover in rat cryopreserved hepatocytes, half life in mins, performed at Monash University
http://malaria.ourexperiment.org/biological_data/8464
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t1/2 plasma HumanDegradation half life, min, human plasma, Monash
http://malaria.ourexperiment.org/biological_data/3598
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t1/2 plasma MouseDegradation half life, min, mouse plasma, Monash
http://malaria.ourexperiment.org/biological_data/3598
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%remain plasma Human
%remaining in human plasma at 240 min relative to samples at 2 min, Monash
http://malaria.ourexperiment.org/biological_data/3598
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%remain plasma Mouse
%remaining in mouse plasma at 240 min relative to samples at 2 min, Monash
http://malaria.ourexperiment.org/biological_data/3598
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CLint HLM (Monash)
Clearance in human liver microsomes µL/min/mg protein, performed at Monash University
Homo sapiens25
http://malaria.ourexperiment.org/biological_data/8408; http://malaria.ourexperiment.org/biological_data/3101; http://malaria.ourexperiment.org/biological_data/7661
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CLint HLM (Inh)Clearance in human liver microsomes µL/min/mg protein, inherited dataHomo sapiens
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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CLint MLM (Monash)
Clearance in mouse liver microsomes µL/min/mg protein, performed at Monash University
http://malaria.ourexperiment.org/biological_data/8408
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CLint RLM (Inh)Clearance in rat liver microsomes µL/min/mg protein, inherited dataRattus norvegicus25
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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CLint HCH (Monash)
Clearance in human cryopreserved hepatocytes µL/min/10^6 cells, performed at Monash University
http://malaria.ourexperiment.org/biological_data/8464
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CLint RCH (Monash)
Clearance in rat cryopreserved hepatocytes µL/min/10^6 cells, performed at Monash University
http://malaria.ourexperiment.org/biological_data/8464
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EH H M'some (Monash)
Human Microsome-predicted hepatic extraction ratio, performed at Monash University
Homo sapiens
http://malaria.ourexperiment.org/biological_data/8408
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EH M M'some (Monash)
Mouse Microsome-predicted hepatic extraction ratio, performed at Monash University
http://malaria.ourexperiment.org/biological_data/8408
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EH H H'cyte (Monash)
Human Hepatocyte-predicted hepatic extraction ratio, performed at Monash University
Homo sapiens
http://malaria.ourexperiment.org/biological_data/8464
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EH R H'cyte (Monash)
Rat Hepatocyte-predicted hepatic extraction ratio, performed at Monash University
http://malaria.ourexperiment.org/biological_data/8464
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LogD 3.0 (Monash)Measured partition coefficient at pH 3.0, performed at Monash University
http://malaria.ourexperiment.org/biological_data/8408
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LogD 7.4 (Monash)Measured partition coefficient at pH 7.4, performed at Monash University
http://malaria.ourexperiment.org/biological_data/8408
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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
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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
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Sol 6.8 uM (Inh)Measured solubility at pH 6.8 in micromolar, inherited data
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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Sol 7.4 uM (Inh)Measured solubility at pH 6.8 in micromolar, inherited data
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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cPPB % (Monash)Measured plasma protein binding, performed at Monash University
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CL Rat (Inh)Rat in vivo PK, mL/min/kg, inherited data
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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Vss Rat (Inh)Rat in vivo PK, L/kg, inherited data
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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T1/2 Rat (Inh)Rat in vivo PK, hours, inherited data
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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Tmax Rat (Inh)Rat in vivo PK, hours, inherited data
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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Oral F Rat (Inh)Rat in vivo PK, %, inherited data
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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Dofetilide (Inh)Dofetilide binding assay, IC50, uM, inherited data
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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Cerep (Inh)Cerep Panel Hits, number, inherited data
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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Vivo NOD/SCID ED90
NODscidIL2Rγnull mice, po dosing, qd for 4d, mg/kg, inherited data
http://malaria.ourexperiment.org/osdd_malaria_shared/7949
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Vivo Berghei %activity
In vivo, P. Berghei, Swiss TPH, % activity
http://malaria.ourexperiment.org/biological_data/3160
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Vivo Parasit Cl
Snapshot, % clearance, SCID
http://malaria.ourexperiment.org/biological_data/9191
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Aldehyde OxidaseThe compounds were incubated in 1 mg/mL cytosol out to 3 hours.
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mwMolecular weightDaNumberCalculated automatically using openchemlib-js
https://github.com/cheminfo/openchemlib-js
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mfMolecular formulaStringCalculated automatically using openchemlib-js
https://github.com/cheminfo/openchemlib-js
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oclLogPCalculated log PNumberCalculated automatically using openchemlib-js
https://github.com/cheminfo/openchemlib-js
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oclLogSCalculated log SNumberCalculated automatically using openchemlib-js
https://github.com/cheminfo/openchemlib-js
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oclPSACalculated Polar Solvating AreaNumberCalculated automatically using openchemlib-js
https://github.com/cheminfo/openchemlib-js
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oclRotatableNumber of rotatable bondsNumberCalculated automatically using openchemlib-js
https://github.com/cheminfo/openchemlib-js
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hDonorNumber of Hydrogen donorNumberCalculated automatically using openchemlib-js
https://github.com/cheminfo/openchemlib-js
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hAcceptorNumber of Hydrogen AcceptorNumberCalculated automatically using openchemlib-js
https://github.com/cheminfo/openchemlib-js
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emMonoisotopic massDaNumberCalculated automatically using openchemlib-js
https://github.com/cheminfo/openchemlib-js
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