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Compound Detail

CHEMBL586000

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O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL586000
Phase Preclinical
Structure Type MOL
InChI Key OZYJOQMLIVLHOG-UHFFFAOYSA-N
8
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
5.61
ALogP
3
HBA
0
HBD
29.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14FNOS
MW 359.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.66

Activity Summary

IC50 13 meas. best 6.89
EC50 5 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.06 6.77 86.7 3
Unchecked
CHEMBL612545
 IC50 6.89 5.8775 130.0 4
Plasmodium yoelii
CHEMBL612889
 IC50 6.79 6.79 162.5 1
Plasmodium falciparum
CHEMBL364
 IC50 6.15 5.98 707.9 3
Plasmodium berghei
CHEMBL612653
 IC50 5.97 5.97 1065.0 1
Unchecked
CHEMBL612545
 EC50 5.9 5.475 1269.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.14 5.14 7170.7 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 4.94 4.94 11560.0 1
Hexose transporter 1
CHEMBL4697
 IC50 4.93 4.93 11682.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.73 4.73 18660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 86.7 nM 7.06 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked IC50 = 130.0 nM 6.89 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 134.8 nM 6.87 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium yoelii IC50 = 162.5 nM 6.79 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Unchecked IC50 = 310.0 nM 6.51 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 414.5 nM 6.38 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 707.89 nM 6.15 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Plasmodium falciparum IC50 = 766.4 nM 6.12 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium berghei IC50 = 1065.0 nM 5.97 MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before... -
Unchecked EC50 = 1269.0 nM 5.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Plasmodium falciparum IC50 = 2136.0 nM 5.67 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Unchecked IC50 = 5300.0 nM 5.28 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei rhodesiense IC50 = 7170.66 nM 5.14 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked EC50 = 8950.0 nM 5.05 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 11560.0 nM 4.94 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 11682.0 nM 4.93 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 14770.0 nM 4.83 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Toxoplasma gondii IC50 = 18660.0 nM 4.73 MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301451 Plasmodium falciparum 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
22096101 10.1126/science.1211936 Plasmodium yoelii 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium berghei 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
18579783 10.1073/pnas.0802982105 Unchecked 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine