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Compound Detail

CHEMBL591362

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O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591362
Phase Preclinical
Structure Type MOL
InChI Key OGXCZPHWSGKJGK-UHFFFAOYSA-N
12
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.2
MW (Da)
4.22
ALogP
4
HBA
1
HBD
54.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10BrN3OS
MW 360.24
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.21

Activity Summary

IC50 19 meas. best 6.58
EC50 3 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.58 6.58 260.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.42 6.42 375.6 1
Unchecked
CHEMBL612545
 IC50 6.0 5.564 1000.0 5
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.98 5.98 1037.2 1
Plasmodium falciparum
CHEMBL364
 EC50 5.87 5.835 1360.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.87 5.738 1360.0 5
Leishmania infantum
CHEMBL612848
 IC50 5.8 5.8 1587.4 1
MRC5
CHEMBL614181
 IC50 5.52 5.52 3031.4 1
CHO
CHEMBL613853
 IC50 5.47 5.47 3400.0 1
Vero
CHEMBL391
 EC50 5.46 5.46 3500.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.17 5.17 6745.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.01 5.01 9858.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 260.0 nM 6.58 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei rhodesiense IC50 = 375.61 nM 6.42 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 1000.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 1000.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 1037.16 nM 5.98 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Plasmodium falciparum EC50 = 1360.0 nM 5.87 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 1360.0 nM 5.87 Antiplasmodium activity against blood stage Plasmodium falciparum 3D7 24786226
Plasmodium falciparum EC50 = 1580.0 nM 5.8 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Leishmania infantum IC50 = 1587.4 nM 5.8 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Plasmodium falciparum IC50 = 1580.0 nM 5.8 Antiplasmodium activity against blood stage Plasmodium falciparum 3D7 assessed a... 24786226
Plasmodium falciparum IC50 = 1613.0 nM 5.79 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum IC50 = 2200.0 nM 5.66 Antiplasmodial activity against chloroquine-sensitive asexual erythrocytic stage... 24373723
Plasmodium falciparum IC50 = 2724.57 nM 5.57 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
MRC5 IC50 = 3031.43 nM 5.52 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
CHO IC50 = 3400.0 nM 5.47 Cytotoxicity against CHO cells by MTT assay 24373723
Vero EC50 = 3500.0 nM 5.46 Cytotoxicity against african green monkey Vero cells after 72 hrs by MTT assay 24075144
Unchecked IC50 = 4600.0 nM 5.34 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 5500.0 nM 5.26 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 6030.0 nM 5.22 Inhibition of Plasmodium falciparum Atg8-Atg3 protein interaction by surface pla... 24786226
Hexose transporter 1 IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2363022 Schistosoma mansoni 9
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL3301464 Unchecked 4
24786226 10.1021/jm401675a Unchecked 4
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
24075144 10.1016/j.bmc.2013.08.048 Mycobacterium tuberculosis 3
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
24786226 10.1021/jm401675a Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
24075144 10.1016/j.bmc.2013.08.048 ADMET 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
24075144 10.1016/j.bmc.2013.08.048 Vero 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine