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Compound Detail

CHEMBL1886662

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O=C(Nc1nc2ccc(Cl)cc2s1)c1nccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1886662
Phase Preclinical
Structure Type MOL
InChI Key FMHRBMKZKKUVOW-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

295.8
MW (Da)
3.66
ALogP
5
HBA
1
HBD
54.9
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 C11H6ClN3OS2
MW 295.78
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -2.86

Activity Summary

IC50 8 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.7 5.66 1980.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.62 5.54 2380.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.6 5.57 2500.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.54 5.52 2890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 1980.0 nM 5.7 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 2380.0 nM 5.62 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 2400.0 nM 5.62 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 2500.0 nM 5.6 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 2900.0 nM 5.54 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 2890.0 nM 5.54 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 3200.0 nM 5.5 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 3500.0 nM 5.46 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine