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Compound Detail

CHEMBL591637

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CSc1ccccc1C(=O)Nc1nc(-c2ccccn2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL591637
Phase Preclinical
Structure Type MOL
InChI Key ZJARZYJNVSBADE-UHFFFAOYSA-N
10
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.18
ALogP
5
HBA
1
HBD
54.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3OS2
MW 327.43
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.28

Activity Summary

IC50 14 meas. best 6.7
EC50 2 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.7 6.032 200.0 5
Plasmodium falciparum
CHEMBL364
 EC50 6.69 6.47 206.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.6 6.6 250.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.57 6.57 272.4 1
Leishmania infantum
CHEMBL612848
 IC50 6.47 6.47 336.5 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.03 6.03 930.8 1
MRC5
CHEMBL614181
 IC50 5.56 5.56 2782.1 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 4.98 4.98 10551.0 1
Hexose transporter 1
CHEMBL4697
 IC50 4.97 4.97 10626.0 1
Unchecked
CHEMBL612545
 IC50 4.83 4.83 14950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 200.0 nM 6.7 Antiplasmodium activity against blood stage Plasmodium falciparum 3D7 24786226
Plasmodium falciparum IC50 = 200.0 nM 6.7 Antiplasmodium activity against blood stage Plasmodium falciparum 3D7 assessed a... 24786226
Plasmodium falciparum EC50 = 206.0 nM 6.69 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma cruzi IC50 = 250.0 nM 6.6 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei rhodesiense IC50 = 272.36 nM 6.57 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Leishmania infantum IC50 = 336.48 nM 6.47 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Plasmodium falciparum EC50 = 562.0 nM 6.25 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Trypanosoma brucei brucei IC50 = 930.81 nM 6.03 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Plasmodium falciparum IC50 = 1798.0 nM 5.75 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum IC50 = 2164.73 nM 5.67 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
MRC5 IC50 = 2782.13 nM 5.56 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Plasmodium falciparum IC50 = 4607.6 nM 5.34 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
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 = 10551.0 nM 4.98 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 10626.0 nM 4.97 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 14950.0 nM 4.83 Inhibition of Plasmodium falciparum Atg8-Atg3 protein interaction by surface pla... 24786226

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/CHEMBL2094260 Mycobacterium tuberculosis 4
24786226 10.1021/jm401675a Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
24786226 10.1021/jm401675a Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
- 10.6019/CHEMBL2095176 Mycobacterium tuberculosis H37Rv 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine