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Compound Detail

CHEMBL1409039

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COc1cc(OC)c(NC2=CC(=O)C(=O)c3ccccc32)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1409039
Phase Preclinical
Structure Type MOL
InChI Key OVQLGKCBWIQXQU-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

343.8
MW (Da)
3.58
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.86
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 C18H14ClNO4
MW 343.77
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.16

Activity Summary

IC50 6 meas. best 5.67
EC50 3 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.71 6.1733 197.0 3
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.67 5.67 2120.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.65 5.65 2250.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.44 5.44 3620.0 1
Unchecked
CHEMBL612545
 IC50 5.43 5.43 3740.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.34 5.34 4560.0 1
Caspase-3
CHEMBL2334
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 197.0 nM 6.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 412.0 nM 6.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Apoptotic protease-activating factor 1 IC50 = 2120.0 nM 5.67 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Sentrin-specific protease 6 IC50 = 2250.0 nM 5.65 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 3620.0 nM 5.44 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 3702.0 nM 5.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 3740.0 nM 5.43 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Sentrin-specific protease 7 IC50 = 4560.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 12200.0 nM 4.91 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine