Compound Detail

CHEMBL3236362

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CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)CO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3236362
Phase	Preclinical
Structure Type	MOL
InChI Key	OCIDJOZAAORGQC-RRYSNUMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

582.6

MW (Da)

6.00

ALogP

HBA

HBD

91.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	IC50	9.22	8.825	0.6	2
SJSA-1 CHEMBL2366298	IC50	7.93	7.93	11.7	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E3 ubiquitin-protein ligase Mdm2	IC50	=	0.6	nM	9.22	Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche...	24601644
E3 ubiquitin-protein ligase Mdm2	IC50	=	3.7	nM	8.43	Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche...	24601644
SJSA-1	IC50	=	11.7	nM	7.93	Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr...	24601644
Cytochrome P450 3A4	IC50	=	700.0	nM	6.16	Inhibition of CYP3A4 (unknown origin) using midazolam as substrate	24601644

PubMed	DOI	Target Context	# Activities
24601644	10.1021/jm401911v	E3 ubiquitin-protein ligase Mdm2	2
24601644	10.1021/jm401911v	SJSA-1	1
24601644	10.1021/jm401911v	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine