Compound Detail

CHEMBL1630274

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C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](O)CCC[C@@]43CO)[C@@H]1CCC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1630274
Phase	Preclinical
Structure Type	MOL
InChI Key	HGXZNIOSVPOXRE-HDOZPKFNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.4

MW (Da)

2.85

ALogP

HBA

HBD

57.5

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.51

Ki 2 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	Ki	8.47	8.47	3.4	2
Aromatase CHEMBL1978	IC50	7.51	7.51	31.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	Ki	=	3.4	nM	8.47	Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plo...	11708928
Aromatase	Ki	=	3.4	nM	8.47	Competitive inhibition of human aromatase extracted from placental microsomes af...	26469743
Aromatase	IC50	=	31.0	nM	7.51	Inhibition of aromatase activity in human placental microsomes determined by rad...	11708928
Aromatase	IC50	=	31.0	nM	7.51	Inhibition of human placental aromatase	20926163
Aromatase	IC50	=	30.97	nM	7.51	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