Compound Detail

CHEMBL2172243

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NC(=O)c1ccccc1/N=C/c1cccc(O)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2172243
Phase	Preclinical
Structure Type	MOL
InChI Key	BEOFBWOWYHFKQH-LZYBPNLTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.3

MW (Da)

1.95

ALogP

HBA

HBD

95.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member C3 CHEMBL4681	Ki	4.92	4.92	12000.0	1
Aldo-keto reductase family 1 member C1 CHEMBL5905	Ki	4.51	4.51	31000.0	1
Aldo-keto reductase family 1 member C2 CHEMBL5847	Ki	4.24	4.24	58000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member C3	Ki	=	12000.0	nM	4.92	Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by ...	22881866
Aldo-keto reductase family 1 member C1	Ki	=	31000.0	nM	4.51	Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by ...	22881866
Aldo-keto reductase family 1 member C2	Ki	=	58000.0	nM	4.24	Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by ...	22881866

PubMed	DOI	Target Context	# Activities
22881866	10.1021/jm300841n	Aldo-keto reductase family 1 member C3	1
22881866	10.1021/jm300841n	Aldo-keto reductase family 1 member C2	1
22881866	10.1021/jm300841n	Aldo-keto reductase family 1 member C1	1

Data from ChEMBL 36 via Core Engine