Compound Detail

CHEMBL1527416

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O=C(O)CCNc1cc2ccccc2cc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1527416
Phase	Preclinical
Structure Type	MOL
InChI Key	JPFQBHCHCFWVDF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

259.3

MW (Da)

2.42

ALogP

HBA

HBD

86.6

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member C1 CHEMBL5905	Ki	4.72	4.72	19000.0	1
Aldo-keto reductase family 1 member C2 CHEMBL5847	Ki	4.48	4.48	33000.0	1
Aldo-keto reductase family 1 member C3 CHEMBL4681	Ki	4.36	4.36	44000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member C1	Ki	=	19000.0	nM	4.72	Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by ...	22881866
Aldo-keto reductase family 1 member C2	Ki	=	33000.0	nM	4.48	Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by ...	22881866
Aldo-keto reductase family 1 member C3	Ki	=	44000.0	nM	4.36	Inhibition of human recombinant AKR1C3 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