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Compound Detail

CHEMBL90181

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C/C(=N\N=C(\N)S)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90181
Phase Preclinical
Structure Type MOL
InChI Key APCFEGJUKJTYCB-ONNFQVAWSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

233.8
MW (Da)
2.37
ALogP
3
HBA
2
HBD
50.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H8ClN3S2
MW 233.75
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.56

Activity Summary

IC50 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 IC50 4.93 4.925 11800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 1900.0 nM 5.72 Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain... 12061873
Unchecked IC50 = 11800.0 nM 4.93 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 12050.0 nM 4.92 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -

Literature References

PubMed DOI Target Context # Activities
12061873 10.1021/jm010459j Cruzipain 1

Data from ChEMBL 36 via Core Engine