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Compound Detail

CHEMBL1982896

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CC(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1982896
Phase Preclinical
Structure Type MOL
InChI Key CCBDBPCKOBCTER-AFUMVMLFSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.9
MW (Da)
4.28
ALogP
5
HBA
2
HBD
96.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClN3O4
MW 435.87
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.48

Activity Summary

IC50 4 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.08 5.08 8263.0 1
Unchecked
CHEMBL612545
 IC50 4.94 4.88 11458.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 8263.0 nM 5.08 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 11458.0 nM 4.94 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 13600.0 nM 4.87 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 14700.0 nM 4.83 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine