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Compound Detail

CHEMBL1494979

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O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1494979
Phase Preclinical
Structure Type MOL
InChI Key WDKQLYHQNBQDHB-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
0.68
ALogP
4
HBA
1
HBD
75.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10N2O3
MW 278.27
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.74

Activity Summary

IC50 9 meas. best 5.78
EC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.78 5.78 1660.0 1
Unchecked
CHEMBL612545
 IC50 5.68 5.68 2070.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.46 5.37 3470.0 2
Protein RecA
CHEMBL1741171
 EC50 5.32 5.32 4830.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 5.27 5.27 5361.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.97 4.945 10700.0 2
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.7 4.7 19800.0 1
Caspase-3
CHEMBL2334
 IC50 4.29 4.29 51800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptotic protease-activating factor 1 IC50 = 1660.0 nM 5.78 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 2070.0 nM 5.68 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Sentrin-specific protease 6 IC50 = 3470.0 nM 5.46 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Protein RecA EC50 = 4830.0 nM 5.32 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Sentrin-specific protease 6 IC50 = 5310.0 nM 5.28 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 5361.0 nM 5.27 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Sentrin-specific protease 7 IC50 = 10700.0 nM 4.97 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 12000.0 nM 4.92 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 19800.0 nM 4.7 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Caspase-3 IC50 = 51800.0 nM 4.29 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine