Compound Detail

CHEMBL589158

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Cc1cccc(SCc2cc(=O)oc3cc(O)ccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL589158
Phase	Preclinical
Structure Type	MOL
InChI Key	DCLGJKYZQBEHEE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.4

MW (Da)

3.49

ALogP

HBA

HBD

63.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
17-beta-hydroxysteroid dehydrogenase type 3 CHEMBL4234	IC50	8.82	8.82	1.5	1
Androgen receptor CHEMBL1871	IC50	4.3	4.3	50000.0	1
Estrogen receptor CHEMBL206	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
17-beta-hydroxysteroid dehydrogenase type 3	IC50	=	1.5	nM	8.82	Inhibition of human 17beta-HSD3 expressed in HeLa cells	19954971
Androgen receptor	IC50	=	50000.0	nM	4.3	Antagonist activity at AR by reporter gene assay	19954971
Estrogen receptor	IC50	=	50000.0	nM	4.3	Agonist activity at ER by reporter gene assay	19954971

PubMed	DOI	Target Context	# Activities
19954971	10.1016/j.bmcl.2009.10.111	Androgen receptor	2
19954971	10.1016/j.bmcl.2009.10.111	Estrogen receptor	2
19954971	10.1016/j.bmcl.2009.10.111	Glucocorticoid receptor	2
19954971	10.1016/j.bmcl.2009.10.111	17-beta-hydroxysteroid dehydrogenase type 3	1
19954971	10.1016/j.bmcl.2009.10.111	17-beta-hydroxysteroid dehydrogenase type 1	1
19954971	10.1016/j.bmcl.2009.10.111	17-beta-hydroxysteroid dehydrogenase type 2	1

Data from ChEMBL 36 via Core Engine