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Compound Detail

CHEMBL1869393

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CCCCc1ccc2nc(NC(=O)c3sccc3Cl)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1869393
Phase Preclinical
Structure Type MOL
InChI Key ZOUCQIJXTVYYSJ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

350.9
MW (Da)
5.61
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.65
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN2OS2
MW 350.90
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.29

Activity Summary

IC50 8 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 6.02 5.98 960.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 6.01 5.975 970.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 6.0 5.985 990.0 2
Caspase-3
CHEMBL2334
 IC50 5.96 5.96 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 960.0 nM 6.02 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 970.0 nM 6.01 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 990.0 nM 6.0 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 1060.0 nM 5.97 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 1110.0 nM 5.96 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 1160.0 nM 5.94 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1150.0 nM 5.94 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine