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Compound Detail

CHEMBL1882443

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CCCCc1ccc2nc(NC(=O)c3nccs3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1882443
Phase Preclinical
Structure Type MOL
InChI Key RLCRUSWFLSWTEC-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
4.35
ALogP
5
HBA
1
HBD
54.9
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 C15H15N3OS2
MW 317.44
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.09

Activity Summary

IC50 8 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.48 5.34 3300.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.36 5.245 4400.0 2
Caspase-3
CHEMBL2334
 IC50 5.32 5.295 4830.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.31 5.29 4900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 3300.0 nM 5.48 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 4400.0 nM 5.36 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 4830.0 nM 5.32 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 4900.0 nM 5.31 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 5400.0 nM 5.27 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 5400.0 nM 5.27 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 6320.0 nM 5.2 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 7430.0 nM 5.13 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine