Compound Detail

CHEMBL3753281

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CO[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3753281
Phase	Preclinical
Structure Type	MOL
InChI Key	BBWNGNWLDMFXAW-SWXUPSNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.5

MW (Da)

4.53

ALogP

HBA

HBD

26.3

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 6.8

Ki 1 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	Ki	7.92	7.92	12.0	1
Aromatase CHEMBL1978	IC50	6.8	6.8	160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	Ki	=	12.0	nM	7.92	Competitive inhibition of human aromatase extracted from placental microsomes af...	26469743
Aromatase	IC50	=	159.96	nM	6.8	Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs...	33017749

PubMed	DOI	Target Context	# Activities
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