Compound Detail

CHEMBL328863

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CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL328863
Phase	Preclinical
Structure Type	MOL
InChI Key	XMAYWYJOQHXEEK-BVAGGSTKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

531.4

MW (Da)

4.21

ALogP

HBA

HBD

69.1

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 11 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 11B1, mitochondrial CHEMBL2927	IC50	6.87	6.87	135.0	1
Cytochrome P450 2A2 CHEMBL3705	IC50	6.14	6.14	728.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.05	6.05	897.0	1
Cytochrome P450 7A1 CHEMBL2339	IC50	5.9	5.9	1250.0	1
Lanosterol 14-alpha demethylase CHEMBL4981	IC50	5.86	5.86	1370.0	1
Unchecked CHEMBL612545	IC50	5.69	5.69	2040.0	1
Cholesterol side-chain cleavage enzyme, mitochondrial CHEMBL5246	IC50	5.41	5.41	3920.0	1
Steroid 21-hydroxylase CHEMBL2759	IC50	5.18	5.18	6570.0	1
Cytochrome P450 2C11 CHEMBL4971	IC50	4.69	4.69	20400.0	1
ADMET CHEMBL612558	IC50	4.49	4.49	32300.0	1
Aromatase CHEMBL1978	IC50	4.42	4.42	38300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 11B1, mitochondrial	IC50	=	135.0	nM	6.87	Inhibition of Corticoid 11-beta-hydroxylase cytochrome P450	1495014
Cytochrome P450 2A2	IC50	=	728.0	nM	6.14	Inhibition of cytochrome P450 progesterone 15-alpha hydroxylase	1495014
Cytochrome P450 3A4	IC50	=	897.0	nM	6.05	Inhibition of progesterone 6-beta-hydroxylase in rat hepatic microsomes	1495014
Cytochrome P450 7A1	IC50	=	1250.0	nM	5.9	Inhibition of cytochrome P450 Cholesterol 7-alpha-hydroxylase	1495014
Lanosterol 14-alpha demethylase	IC50	=	1370.0	nM	5.86	Inhibition of lanosterol 14 alpha-demethylase cytochrome P450 51A	1495014
Unchecked	IC50	=	2040.0	nM	5.69	Inhibition of Steroid 17-alpha-hydroxylase/17,20 lyase cytochrome P450 17A1	1495014
Cholesterol side-chain cleavage enzyme, mitochondrial	IC50	=	3920.0	nM	5.41	Inhibition of cholesterol side chain cleavage cytochrome P450	1495014
Steroid 21-hydroxylase	IC50	=	6570.0	nM	5.18	Inhibition of Progesterone 21-hydroxylase cytochrome P450 21	1495014
Cytochrome P450 2C11	IC50	=	20400.0	nM	4.69	Inhibition of cytochrome P450 progesterone 2-alpha-hydroxylase	1495014
ADMET	IC50	=	32300.0	nM	4.49	Inhibition of cytochrome P450 progesterone 16-alpha hydroxylase	1495014
Aromatase	IC50	=	38300.0	nM	4.42	Inhibition of cytochrome P450 19A1 involved in steroid biosynthesis	1495014

PubMed	DOI	Target Context	# Activities
1495014	10.1021/jm00093a015	Unchecked	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
1495014	10.1021/jm00093a015	Lanosterol 14-alpha demethylase	1
1495014	10.1021/jm00093a015	Cytochrome P450 7A1	1
1495014	10.1021/jm00093a015	Aromatase	1
1495014	10.1021/jm00093a015	Cytochrome P450 11B1, mitochondrial	1
1495014	10.1021/jm00093a015	Cholesterol side-chain cleavage enzyme, mitochondrial	1
1495014	10.1021/jm00093a015	Cytochrome P450 2C11	1
1495014	10.1021/jm00093a015	Cytochrome P450 3A4	1
1495014	10.1021/jm00093a015	Cytochrome P450 2A2	1
1495014	10.1021/jm00093a015	ADMET	1
1495014	10.1021/jm00093a015	Steroid 21-hydroxylase	1

Data from ChEMBL 36 via Core Engine