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Compound Detail

CHEMBL601378

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OC1=C2C(=Nc3ccccc3SC2c2ccc(Br)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601378
Phase Preclinical
Structure Type MOL
InChI Key OCRPJJVCTSPKOU-UHFFFAOYSA-N
11
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.3
MW (Da)
6.70
ALogP
3
HBA
1
HBD
32.6
PSA (Ų)
0.48
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 C22H14BrNOS
MW 420.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.34

Activity Summary

IC50 14 meas. best 6.49
EC50 4 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.24 6.495 57.7 4
Plasmodium yoelii
CHEMBL612889
 IC50 6.49 6.49 327.0 1
Plasmodium berghei
CHEMBL612653
 IC50 5.64 5.64 2273.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.58 5.58 2662.3 1
Plasmodium falciparum
CHEMBL364
 IC50 5.47 5.47 3414.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.44 5.44 3622.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.39 5.39 4086.7 1
Leishmania infantum
CHEMBL612848
 IC50 5.36 5.36 4320.2 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.17 5.17 6745.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.17 5.17 6745.0 1
Unchecked
CHEMBL612545
 IC50 5.1 4.95 7950.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 57.7 nM 7.24 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium yoelii IC50 = 327.0 nM 6.49 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 337.0 nM 6.47 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 567.0 nM 6.25 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum EC50 = 961.0 nM 6.02 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Plasmodium berghei IC50 = 2273.0 nM 5.64 MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before... -
Trypanosoma brucei rhodesiense IC50 = 2662.35 nM 5.58 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Plasmodium falciparum IC50 = 3414.0 nM 5.47 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Trypanosoma cruzi IC50 = 3622.89 nM 5.44 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei brucei IC50 = 4086.68 nM 5.39 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Leishmania infantum IC50 = 4320.24 nM 5.36 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 7950.0 nM 5.1 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 11100.0 nM 4.96 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 11950.0 nM 4.92 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 15210.0 nM 4.82 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

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/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3301451 Plasmodium falciparum 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
22096101 10.1126/science.1211936 Plasmodium yoelii 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 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
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
18579783 10.1073/pnas.0802982105 Unchecked 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine