Compound Detail

CHEMBL2172068

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NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2172068
Phase	Preclinical
Structure Type	MOL
InChI Key	HCXLUVGWFSBYGH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.4

MW (Da)

1.53

ALogP

HBA

HBD

80.5

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member C3 CHEMBL4681	IC50	6.77	6.77	169.8	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member C3	IC50	=	170.0	nM	6.77	Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Esche...	22877157
Aldo-keto reductase family 1 member C3	IC50	=	170.0	nM	6.77	Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli ...	27847272
Aldo-keto reductase family 1 member C3	IC50	=	169.82	nM	6.77	Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli ...	27847272

PubMed	DOI	Target Context	# Activities
27847272	10.1016/j.bmcl.2016.10.073	Aldo-keto reductase family 1 member C3	2
22877157	10.1021/jm3007867	Aldo-keto reductase family 1 member C3	1
22877157	10.1021/jm3007867	Aldo-keto reductase family 1 member C4	1
22877157	10.1021/jm3007867	Aldo-keto reductase family 1 member C2	1
22877157	10.1021/jm3007867	Aldo-keto reductase family 1 member C1	1

Data from ChEMBL 36 via Core Engine