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Compound Detail

CHEMBL1896263

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CCCCc1ccc2nc(NC(=O)c3ccco3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1896263
Phase Preclinical
Structure Type MOL
InChI Key LCCALNHRVSPICC-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
4.48
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O2S
MW 300.38
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.22

Activity Summary

IC50 8 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.8 5.64 1600.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.75 5.645 1800.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.7 5.615 2000.0 2
Caspase-3
CHEMBL2334
 IC50 5.47 5.435 3360.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 1600.0 nM 5.8 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1800.0 nM 5.75 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 2000.0 nM 5.7 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 8 IC50 = 2950.0 nM 5.53 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 3300.0 nM 5.48 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 3360.0 nM 5.47 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 4000.0 nM 5.4 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine