Compound Detail

CHEMBL70901

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Nc1ccc(C2(C3CCCCC3)CCC(=O)NC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL70901
Phase	Preclinical
Structure Type	MOL
InChI Key	NTKWRAAWKFNECW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.4

MW (Da)

2.52

ALogP

HBA

HBD

72.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thromboxane-A synthase CHEMBL1835	IC50	6.82	6.82	150.0	1
Aromatase CHEMBL1978	IC50	6.82	6.2267	150.0	3
Cholesterol side-chain cleavage enzyme, mitochondrial CHEMBL4813	IC50	4.17	4.13	67000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thromboxane-A synthase	IC50	=	150.0	nM	6.82	Inhibition of thromboxane synthase P450 TXA2	11087568
Aromatase	IC50	=	150.0	nM	6.82	Concentration inhibiting Aromatase	1613747
Aromatase	IC50	=	300.0	nM	6.52	Concentration inhibiting Aromatase	1613747
Aromatase	IC50	=	4600.0	nM	5.34	Concentration inhibiting Aromatase	1613747
Cholesterol side-chain cleavage enzyme, mitochondrial	IC50	=	67000.0	nM	4.17	Inhibition of bovine adrenal desmolase	1613747
Cholesterol side-chain cleavage enzyme, mitochondrial	IC50	=	82000.0	nM	4.09	Inhibition of bovine adrenal desmolase	1613747

PubMed	DOI	Target Context	# Activities
1613747	10.1021/jm00090a010	Cholesterol side-chain cleavage enzyme, mitochondrial	7
1613747	10.1021/jm00090a010	Aromatase	6
11087568	10.1021/jm991070n	Thromboxane-A synthase	1

Data from ChEMBL 36 via Core Engine