Compound Detail

CHEMBL3349658

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C[C@]12CC[C@H]3[C@@H]([C@H](Cc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3349658
Phase	Preclinical
Structure Type	MOL
InChI Key	HMEDDHFFBWFEGG-XGPYINPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.6

MW (Da)

5.35

ALogP

HBA

HBD

37.3

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.44

IC50 1 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	Ki	7.44	7.42	36.0	2
Aromatase CHEMBL1978	IC50	7.4	7.4	39.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	Ki	=	36.0	nM	7.44	Competitive inhibition of human aromatase extracted from placental microsomes by...	26469743
Aromatase	IC50	=	39.54	nM	7.4	Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs...	33017749
Aromatase	Ki	=	39.5	nM	7.4	Apparent binding affinity for human placental Cytochrome P450 19A1	7636845

PubMed	DOI	Target Context	# Activities
7636845	10.1021/jm00015a006	Aromatase	5
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