Compound Detail

CHEMBL1630261

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C[C@]12CCCC=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1630261
Phase	Preclinical
Structure Type	MOL
InChI Key	UPJODXGWEXHPEK-DQXCSHPPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.4

MW (Da)

3.88

ALogP

HBA

HBD

37.3

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.3

Ki 2 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	Ki	8.22	8.22	6.0	2
Aromatase CHEMBL1978	IC50	7.3	7.3	50.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	Ki	=	6.0	nM	8.22	Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plo...	11708928
Aromatase	Ki	=	6.0	nM	8.22	Competitive inhibition of human aromatase extracted from placental microsomes af...	26469743
Aromatase	IC50	=	50.0	nM	7.3	Inhibition of aromatase activity in human placental microsomes determined by rad...	11708928
Aromatase	IC50	=	50.0	nM	7.3	Inhibition of human placental aromatase	20926163
Aromatase	IC50	=	50.0	nM	7.3	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
20926163	10.1016/j.ejmech.2010.09.011	Aromatase	2
26469743	10.1016/j.ejmech.2015.09.038	Aromatase	1
33017749	10.1016/j.ejmech.2020.112845	Aromatase	1

Data from ChEMBL 36 via Core Engine