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Compound Detail

CHEMBL532525

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CC(Oc1ccc(NC(=O)c2cccs2)cc1)C(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL532525
Phase Preclinical
Structure Type MOL
InChI Key KYFSFPKFVYKTCB-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

385.9
MW (Da)
5.30
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClNO3S
MW 385.87
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.80

Activity Summary

IC50 8 meas. best 7.09
EC50 1 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.09 6.3775 81.0 4
Plasmodium falciparum
CHEMBL364
 EC50 5.99 5.99 1030.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.99 4.99 10315.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.98 4.98 10460.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.81 4.81 15441.2 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.81 4.81 15492.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 81.0 nM 7.09 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 100.0 nM 7.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 290.0 nM 6.54 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 1030.0 nM 5.99 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 10314.96 nM 4.99 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Toxoplasma gondii IC50 = 10460.0 nM 4.98 MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~... -
Unchecked IC50 = 13260.0 nM 4.88 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 15441.25 nM 4.81 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei brucei IC50 = 15492.4 nM 4.81 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -

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/CHEMBL3137381 Onchocerca lienalis 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 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/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 MRC5 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine