Compound Detail

CHEMBL2172251

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Cc1ccn(Cc2cc(C(=O)O)c3ccccc3n2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2172251
Phase	Preclinical
Structure Type	MOL
InChI Key	IVPLAALQJVNYEU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

267.3

MW (Da)

2.49

ALogP

HBA

HBD

68.0

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 4.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member C2 CHEMBL5847	Ki	4.4	4.4	40000.0	1
Aldo-keto reductase family 1 member C1 CHEMBL5905	Ki	4.05	4.05	90000.0	1
Aldo-keto reductase family 1 member C3 CHEMBL4681	Ki	3.93	3.93	117000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member C2	Ki	=	40000.0	nM	4.4	Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by ...	22881866
Aldo-keto reductase family 1 member C1	Ki	=	90000.0	nM	4.05	Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by ...	22881866
Aldo-keto reductase family 1 member C3	Ki	=	117000.0	nM	3.93	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