Compound Detail

CHEMBL3245357

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C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3245357
Phase	Preclinical
Structure Type	MOL
InChI Key	OFMCSMLOQKMMIX-RGJWXQDMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.6

MW (Da)

5.44

ALogP

HBA

HBD

60.2

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.75

IC50 1 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	Ki	7.75	7.75	18.0	3
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	=	18.0	nM	7.75	Apparent binding affinity for human placental Cytochrome P450 19A1	7636845
Aromatase	Ki	=	18.0	nM	7.75	Inhibition of aromatase cytochrome P450 19A1	-
Aromatase	Ki	=	18.0	nM	7.75	Apparent inhibition of human placental microsomal aromatase assessed as [C14]est...	722711
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
7636845	10.1021/jm00015a006	Aromatase	5
722711	10.1021/jm00208a002	Aromatase	4
6547488	10.1021/jm00372a005	Aromatase	2
4009603	10.1021/jm00383a019	Aromatase	2
-	10.1016/0960-894X(95)00440-5	Aromatase	1
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