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Compound Detail

CHEMBL1402456

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Oc1nc(Nc2ccccc2)cc2ccccc12

Basic Information

ChEMBL ID CHEMBL1402456
Phase Preclinical
Structure Type MOL
InChI Key UZQIOQVHUUAJOZ-UHFFFAOYSA-N
12
Targets
12
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
3.68
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.71
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 C15H12N2O
MW 236.27
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.72

Activity Summary

IC50 11 meas. best 6.46
EC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 6
CHEMBL1741215
IC50 6.46 6.46 345.0 1
Sentrin-specific protease 7
CHEMBL1741213
IC50 6.12 6.12 750.0 1
Sentrin-specific protease 8
CHEMBL1741207
IC50 6.05 6.05 899.0 1
Caspase-3
CHEMBL2334
IC50 5.99 5.99 1020.0 1
Unchecked
CHEMBL612545
IC50 5.76 5.76 1720.0 1
Protein RecA
CHEMBL1741171
EC50 5.72 5.72 1900.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 5.48 5.48 3310.0 1
M-phase inducer phosphatase 2
CHEMBL4804
IC50 5.48 5.48 3300.0 1
SUMO E1/E2
CHEMBL3137290
IC50 5.2 5.2 6320.0 1
Cysteine protease ATG4B
CHEMBL1741221
IC50 5.04 5.04 9220.0 1
Mothers against decapentaplegic homolog 3
CHEMBL1293258
IC50 4.71 4.71 19560.0 1
Serine/threonine-protein phosphatase
CHEMBL1293265
IC50 4.5 4.5 31558.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 6 IC50 = 345.0 nM 6.46 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 750.0 nM 6.12 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 899.0 nM 6.05 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 1020.0 nM 5.99 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Unchecked IC50 = 1720.0 nM 5.76 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Protein RecA EC50 = 1900.0 nM 5.72 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Apoptotic protease-activating factor 1 IC50 = 3310.0 nM 5.48 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
M-phase inducer phosphatase 2 IC50 = 3300.0 nM 5.48 Inhibition of CDC25B (unknown origin) 25703307
SUMO E1/E2 IC50 = 6320.0 nM 5.2 PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... -
Cysteine protease ATG4B IC50 = 9220.0 nM 5.04 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -
Mothers against decapentaplegic homolog 3 IC50 = 19560.0 nM 4.71 PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmatio... -
Serine/threonine-protein phosphatase IC50 = 31558.0 nM 4.5 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Literature References

PubMed DOI Target Context # Activities
25703307 10.1016/j.bmc.2015.01.043 M-phase inducer phosphatase 2 1

Data from ChEMBL 36 via Core Engine