Compound Detail

CHEMBL3349657

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C[C@]12CCC(=O)C=C1C[C@@H](CCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3349657
Phase	Preclinical
Structure Type	MOL
InChI Key	YGTKDYTYEJUJDJ-UELGWYSCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.6

MW (Da)

6.34

ALogP

HBA

HBD

34.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.78

IC50 1 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	Ki	7.78	7.78	16.5	2
Aromatase CHEMBL1978	IC50	6.68	6.68	208.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	Ki	=	16.5	nM	7.78	Apparent binding affinity for human placental Cytochrome P450 19A1	7636845
Aromatase	Ki	=	16.5	nM	7.78	Competitive inhibition of human aromatase extracted from placental microsomes by...	26469743
Aromatase	IC50	=	207.97	nM	6.68	Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs...	33017749

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