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Compound Detail

CHEMBL3397141

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C[S+]([O-])c1nc2ccc(Cl)cc2nc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397141
Phase Preclinical
Structure Type MOL
InChI Key IPFYIXLGLKXTTQ-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

261.1
MW (Da)
2.67
ALogP
3
HBA
0
HBD
48.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H6Cl2N2OS
MW 261.13
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.09

Activity Summary

IC50 3 meas. best 7.0
EC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.0 7.0 100.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 7.0 6.41 100.0 2
Trypanosoma cruzi
CHEMBL368
 EC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 100.0 nM 7.0 Antileishmanial activity against promastigote stage of Leishmania amazonensis WH... 25461316
Trypanosoma cruzi IC50 = 100.0 nM 7.0 Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y afte... 25461316
Leishmania amazonensis IC50 = 1500.0 nM 5.82 Antileishmanial activity against amastigote stage of Leishmania amazonensis WHOM... 25461316
Trypanosoma cruzi EC50 = 1700.0 nM 5.77 Antitrypanosomal activity against trypomastigote stage of Trypanosoma cruzi Y in... 25461316

Literature References

PubMed DOI Target Context # Activities
25461316 10.1016/j.ejmech.2014.11.018 ADMET 6
25461316 10.1016/j.ejmech.2014.11.018 Trypanosoma cruzi 3
25461316 10.1016/j.ejmech.2014.11.018 Leishmania amazonensis 2
25461316 10.1016/j.ejmech.2014.11.018 Unchecked 1

Data from ChEMBL 36 via Core Engine