Compound Detail

CHEMBL4090785

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CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4090785
Phase	Preclinical
Structure Type	MOL
InChI Key	WQEJHLGNLCVSNT-LRYQAZMXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1487.7

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C74H98N14O19
MW	1487.68

Activity Summary

Kd 2 meas. best 8.07

IC50 1 meas. best 4.26

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	Kd	8.07	8.07	8.6	1
Protein Mdm4 CHEMBL1255126	Kd	7.67	7.67	21.4	1
Unchecked CHEMBL612545	IC50	4.26	4.26	54300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E3 ubiquitin-protein ligase Mdm2	Kd	=	8.57	nM	8.07	Inhibition of p53 binding to MDM2 (unknown origin) after 30 mins by SPR analysis	28916339
Protein Mdm4	Kd	=	21.4	nM	7.67	Inhibition of p53 binding to MDMX (unknown origin) after 30 mins by SPR analysis	28916339
Unchecked	IC50	=	54300.0	nM	4.26	Cytotoxicity against human U87 cells assessed as reduction in cell viability aft...	28916339

Literature References

PubMed	DOI	Target Context	# Activities
28916339	10.1016/j.bmcl.2017.09.014	E3 ubiquitin-protein ligase Mdm2	1
28916339	10.1016/j.bmcl.2017.09.014	Unchecked	1
28916339	10.1016/j.bmcl.2017.09.014	Protein Mdm4	1
28916339	10.1016/j.bmcl.2017.09.014	Cathepsin G	1

Data from ChEMBL 36 via Core Engine