Compound Detail

CHEMBL1630911

Enter ChEMBL ID:

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

C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43CO)[C@@H]1CCC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1630911
Phase	Preclinical
Structure Type	MOL
InChI Key	VHEGBHRCHSDJHJ-BGJMDTOESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.4

MW (Da)

3.88

ALogP

HBA

HBD

37.3

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.16

Ki 2 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	Ki	6.0	6.0	1000.0	2
Aromatase CHEMBL1978	IC50	5.16	5.16	6900.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	Ki	=	1000.0	nM	6.0	Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plo...	11708928
Aromatase	Ki	=	1000.0	nM	6.0	The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon...	8035427
Aromatase	IC50	=	6900.0	nM	5.16	Inhibition of aromatase activity in human placental microsomes determined by rad...	11708928
Aromatase	IC50	=	6900.0	nM	5.16	In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of...	8035427
Aromatase	IC50	=	6900.0	nM	5.16	Inhibition of human placental aromatase	20926163
Aromatase	IC50	=	6902.4	nM	5.16	Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs...	33017749

PubMed	DOI	Target Context	# Activities
11708928	10.1021/jm010282t	Aromatase	2
8035427	10.1021/jm00040a012	Aromatase	2
20926163	10.1016/j.ejmech.2010.09.011	Aromatase	1
33017749	10.1016/j.ejmech.2020.112845	Aromatase	1

Data from ChEMBL 36 via Core Engine