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Compound Detail

CHEMBL1872841

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COc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1872841
Phase Preclinical
Structure Type MOL
InChI Key NYHATSLDBIATMM-ZHACJKMWSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
3.92
ALogP
4
HBA
0
HBD
48.1
PSA (Ų)
0.73
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 C17H14N2O2
MW 278.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.81

Activity Summary

IC50 8 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.91 4.595 12200.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.91 4.88 12200.0 2
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.87 4.61 13500.0 2
Caspase-3
CHEMBL2334
 IC50 4.47 4.4 33500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 8 IC50 = 12200.0 nM 4.91 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 12200.0 nM 4.91 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 13500.0 nM 4.87 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 14000.0 nM 4.85 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 33500.0 nM 4.47 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 45000.0 nM 4.35 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 47000.0 nM 4.33 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 52000.0 nM 4.28 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine