Compound Detail

CHEMBL3623223

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C=CC[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3623223
Phase	Preclinical
Structure Type	MOL
InChI Key	HYFHLRQTEBVTMF-MTLIHHAJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.5

MW (Da)

4.67

ALogP

HBA

HBD

34.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.33

Ki 1 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	Ki	7.35	7.35	45.0	1
Aromatase CHEMBL1978	IC50	6.33	6.33	470.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	Ki	=	45.0	nM	7.35	Competitive inhibition of human aromatase extracted from placental microsomes af...	26469743
Aromatase	IC50	=	470.0	nM	6.33	Inhibition of aromatase (unknown origin)	26301554
Aromatase	IC50	=	470.0	nM	6.33	Inhibition of human aromatase extracted from placental microsomes using [1beta-3...	26469743
Aromatase	IC50	=	470.0	nM	6.33	Inhibition of aromatase in human placental microsomes using [1beta-3H]-androsten...	27160054
Aromatase	IC50	=	470.0	nM	6.33	Inhibition of human placental microsomal aromatase using [1beta-3H] androstenedi...	26689671

PubMed	DOI	Target Context	# Activities
27160054	10.1016/j.bmc.2016.04.056	Aromatase	3
26469743	10.1016/j.ejmech.2015.09.038	Aromatase	2
26301554	10.1016/j.ejmech.2015.08.010	Aromatase	1
26689671	10.1021/acs.jmedchem.5b01281	Aromatase	1
30852901	10.1021/acs.jmedchem.9b00157	Aromatase	1

Data from ChEMBL 36 via Core Engine