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Compound Detail

CHEMBL1870914

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Cn1cccc1C(=O)Nc1nc2ccc(Cl)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1870914
Phase Preclinical
Structure Type MOL
InChI Key AKPWXMAPOSKZGT-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

291.8
MW (Da)
3.54
ALogP
4
HBA
1
HBD
46.9
PSA (Ų)
0.78
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 C13H10ClN3OS
MW 291.76
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.94

Activity Summary

IC50 8 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.38 6.355 420.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 6.31 6.28 490.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 6.28 6.245 520.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 6.27 6.23 540.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 420.0 nM 6.38 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 465.0 nM 6.33 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 490.0 nM 6.31 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 520.0 nM 6.28 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 540.0 nM 6.27 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 558.0 nM 6.25 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 619.0 nM 6.21 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 652.0 nM 6.19 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine