Compound Detail

CHEMBL2323507

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COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2323507
Phase	Preclinical
Structure Type	MOL
InChI Key	NDOLIIHMVOZCMD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.8

MW (Da)

4.32

ALogP

HBA

HBD

68.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.84

EC50 1 meas. best 9.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	EC50	9.82	9.82	0.1	1
Aldo-keto reductase family 1 member C2 CHEMBL5847	IC50	7.84	6.34	14.5	2
Aldo-keto reductase family 1 member C3 CHEMBL4681	IC50	6.89	6.89	130.0	1
Aldo-keto reductase family 1 member C4 CHEMBL4999	IC50	5.46	5.46	3510.0	1
Aldo-keto reductase family 1 member C1 CHEMBL5905	IC50	4.75	4.75	17730.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	EC50	=	0.15	nM	9.82	Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells c...	23432095
Aldo-keto reductase family 1 member C2	IC50	=	14.5	nM	7.84	Inhibition Assay: Inhibitors were initially screened for an ability to block the...	-
Aldo-keto reductase family 1 member C3	IC50	=	130.0	nM	6.89	Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(...	23432095
Aldo-keto reductase family 1 member C4	IC50	=	3510.0	nM	5.46	Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(...	23432095
Aldo-keto reductase family 1 member C2	IC50	=	14450.0	nM	4.84	Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(...	23432095
Aldo-keto reductase family 1 member C1	IC50	=	17730.0	nM	4.75	Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(...	23432095
Prostaglandin G/H synthase 1	IC50	=	100000.0	nM	4.0	Inhibition of COX1 (unknown origin)-mediated oxidation of N,N,N,Ntetramethyl-1,4...	23432095

PubMed	DOI	Target Context	# Activities
23432095	10.1021/jm3017656	Unchecked	4
23432095	10.1021/jm3017656	Androgen receptor	2
23432095	10.1021/jm3017656	Aldo-keto reductase family 1 member C3	2
23432095	10.1021/jm3017656	Prostaglandin G/H synthase 1	2
23432095	10.1021/jm3017656	Prostaglandin G/H synthase 2	1
23432095	10.1021/jm3017656	Aldo-keto reductase family 1 member C4	1
23432095	10.1021/jm3017656	Aldo-keto reductase family 1 member C1	1
23432095	10.1021/jm3017656	Aldo-keto reductase family 1 member C2	1

Data from ChEMBL 36 via Core Engine