Compound Detail

CHEMBL3407558

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COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3407558
Phase	Preclinical
Structure Type	MOL
InChI Key	JVBGVXAXEZXWTE-MCUOQOIASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

729.7

MW (Da)

7.78

ALogP

HBA

HBD

130.1

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 3A4 CHEMBL340	IC50	10.3	10.3	0.1	1
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	IC50	9.89	9.595	0.1	2
SJSA-1 CHEMBL2366298	IC50	8.72	8.72	1.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 3A4	IC50	=	0.0503	nM	10.3	Homogenous Time-Resolved Fluorescence Assay (HTRF): The standard assay condition...	-
E3 ubiquitin-protein ligase Mdm2	IC50	=	0.13	nM	9.89	Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as in...	25384157
E3 ubiquitin-protein ligase Mdm2	IC50	=	0.5	nM	9.3	Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as in...	25384157
SJSA-1	IC50	=	1.9	nM	8.72	Antiproliferative activity against human SJSA1 cells assessed as inhibition of E...	25384157

PubMed	DOI	Target Context	# Activities
25384157	10.1021/jm501550p	E3 ubiquitin-protein ligase Mdm2	2
25384157	10.1021/jm501550p	Cytochrome P450 3A4	2
25384157	10.1021/jm501550p	SJSA-1	1
25384157	10.1021/jm501550p	Nuclear receptor subfamily 1 group I member 2	1

Data from ChEMBL 36 via Core Engine