Compound Detail

CHEMBL2311169

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C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2311169
Phase	Preclinical
Structure Type	MOL
InChI Key	AFGDPPHTYUQKOF-QAGGRKNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.4

MW (Da)

4.91

ALogP

HBA

HBD

17.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.18

Ki 2 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	Ki	6.92	6.92	120.0	2
Aromatase CHEMBL1978	IC50	6.18	6.1767	660.0	3

Parameter	Value	Units	Species
T1/2	0.01667	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	Ki	=	120.0	nM	6.92	Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plo...	11708928
Aromatase	Ki	=	120.0	nM	6.92	The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon...	8035427
Aromatase	IC50	=	660.0	nM	6.18	Inhibition of aromatase activity in human placental microsomes determined by rad...	11708928
Aromatase	IC50	=	660.0	nM	6.18	In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of...	8035427
Aromatase	IC50	=	680.77	nM	6.17	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
33017749	10.1016/j.ejmech.2020.112845	Aromatase	1

Data from ChEMBL 36 via Core Engine