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Compound Detail

CHEMBL1414754

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O=C(/C=C/c1ccco1)Nc1ccc(Oc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1414754
Phase Preclinical
Structure Type MOL
InChI Key VXEQKDXZMUUEFC-OUKQBFOZSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
4.72
ALogP
3
HBA
1
HBD
51.5
PSA (Ų)
0.69
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 C19H15NO3
MW 305.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.09

Activity Summary

EC50 4 meas. best 5.22
IC50 4 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.42 5.42 3820.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.28 5.28 5230.0 1
Unchecked
CHEMBL612545
 EC50 5.22 4.98 6078.0 2
BJ
CHEMBL614358
 EC50 4.84 4.755 14600.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.76 4.76 17400.0 1
Caspase-3
CHEMBL2334
 IC50 4.69 4.69 20500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 3820.0 nM 5.42 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 6 IC50 = 5230.0 nM 5.28 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 6078.0 nM 5.22 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
BJ EC50 = 14600.0 nM 4.84 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Sentrin-specific protease 8 IC50 = 17400.0 nM 4.76 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 18107.0 nM 4.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Caspase-3 IC50 = 20500.0 nM 4.69 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
BJ EC50 = 21208.0 nM 4.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine