Compound Detail

CHEMBL195033

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1CC(c2ccccc2)Oc2ccc(O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL195033
Phase	Preclinical
Structure Type	MOL
InChI Key	XYHWPQUEOOBIOW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

240.3

MW (Da)

3.10

ALogP

HBA

HBD

46.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 5.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Androgen receptor CHEMBL1871	IC50	5.48	5.48	3300.0	1
Androgen receptor CHEMBL3072	IC50	4.73	4.73	18620.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Androgen receptor	IC50	=	3300.0	nM	5.48	Antagonist activity at androgen receptor in human MDA-kb2 cells assessed as inhi...	19592245
Androgen receptor	IC50	=	18620.87	nM	4.73	Inhibitory concentration against recombinant rat androgen receptor expressed in ...	16134935

PubMed	DOI	Target Context	# Activities
18533708	10.1021/jm800054h	17-beta-hydroxysteroid dehydrogenase type 1	2
18533708	10.1021/jm800054h	17-beta-hydroxysteroid dehydrogenase type 2	2
19236029	10.1021/np800698d	Enterococcus faecalis	2
19592245	10.1016/j.bmcl.2009.06.073	Glucocorticoid receptor	2
19592245	10.1016/j.bmcl.2009.06.073	Androgen receptor	2
16134935	10.1021/jm050403f	Androgen receptor	1
19307119	10.1016/j.bmcl.2009.03.017	HEK293	1
19307119	10.1016/j.bmcl.2009.03.017	HeLa	1
19236029	10.1021/np800698d	Unchecked	1
19944611	10.1016/j.bmc.2009.11.015	NON-PROTEIN TARGET	1
19944611	10.1016/j.bmc.2009.11.015	No relevant target	1
28319389	10.1021/acs.jnatprod.6b00950	17-beta-hydroxysteroid dehydrogenase type 2	1

Data from ChEMBL 36 via Core Engine