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Compound Detail

CHEMBL532015

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CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3Cl)ns2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL532015
Phase Preclinical
Structure Type MOL
InChI Key QHKAIZZULJHVRC-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

403.9
MW (Da)
4.79
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14ClN3O2S2
MW 403.92
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.23

Activity Summary

IC50 9 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.19 5.685 650.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.77 5.77 1692.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.83 4.83 14920.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.5 4.5 32000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.5 4.5 32000.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 650.0 nM 6.19 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 860.0 nM 6.07 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum IC50 = 1692.0 nM 5.77 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Unchecked IC50 = 3340.0 nM 5.48 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 10000.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Toxoplasma gondii IC50 = 14920.0 nM 4.83 MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~... -
Trypanosoma cruzi IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as... 31284086
Trypanosoma brucei brucei IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses... 31284086
Trypanosoma brucei rhodesiense IC50 = 32000.0 nM 4.5 Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a... 31284086

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
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
31284086 10.1016/j.ejmech.2019.06.062 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine