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Compound Detail

CHEMBL2001262

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COc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2001262
Phase Preclinical
Structure Type MOL
InChI Key NSRYBOAPNWOZKT-ATJXCDBQSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.71
ALogP
6
HBA
0
HBD
70.0
PSA (Ų)
0.38
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 C21H18N2O4
MW 362.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.62

Activity Summary

IC50 3 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.17 5.17 6720.0 1
Unchecked
CHEMBL612545
 IC50 4.97 4.885 10700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 6720.0 nM 5.17 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 10700.0 nM 4.97 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 15900.0 nM 4.8 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine