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Compound Detail

CHEMBL3889665

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COc1ccc2c(c1)c(CNC(C)=O)cn2C(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3889665
Phase Preclinical
Structure Type MOL
InChI Key MRBOZXKARHNOMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

356.8
MW (Da)
3.63
ALogP
4
HBA
1
HBD
60.3
PSA (Ų)
0.78
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 C19H17ClN2O3
MW 356.81
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.20

Activity Summary

Ki 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 Ki 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 Ki = 6000.0 nM 5.22 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -

Data from ChEMBL 36 via Core Engine