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Compound Detail

CHEMBL1483649

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CN(C)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1483649
Phase Preclinical
Structure Type MOL
InChI Key CLAYRKVILRITPE-FMIVXFBMSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.68
ALogP
5
HBA
1
HBD
62.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O2
MW 307.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.73

Activity Summary

IC50 8 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.94 5.915 1160.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.85 5.765 1420.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.84 5.78 1450.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.78 5.775 1650.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 1160.0 nM 5.94 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 1300.0 nM 5.89 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 1420.0 nM 5.85 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1450.0 nM 5.84 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 1650.0 nM 5.78 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 1700.0 nM 5.77 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 1900.0 nM 5.72 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 2100.0 nM 5.68 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine