Compound Detail

CHEMBL4095297

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COC(=O)C[C@@H]1CS[C@]2(C(=O)Nc3cccc(Br)c32)[C@H](c2ccc(Br)cc2)[C@H]1C=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4095297
Phase	Preclinical
Structure Type	MOL
InChI Key	FUMPEDDWSGMBOW-FYVJEAPESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

553.3

MW (Da)

4.88

ALogP

HBA

HBD

72.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.07

Kd 1 meas. best 5.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	Kd	5.31	5.31	4900.0	1
MCF7 CHEMBL387	IC50	5.07	5.07	8500.0	1
A549 CHEMBL392	IC50	4.95	4.95	11200.0	1
HCT-116 CHEMBL394	IC50	4.76	4.76	17300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E3 ubiquitin-protein ligase Mdm2	Kd	=	4900.0	nM	5.31	Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues)...	28797774
MCF7	IC50	=	8500.0	nM	5.07	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	28797774
A549	IC50	=	11200.0	nM	4.95	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	28797774
HCT-116	IC50	=	17300.0	nM	4.76	Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ...	28797774

PubMed	DOI	Target Context	# Activities
28797774	10.1016/j.bmc.2017.07.049	A549	1
28797774	10.1016/j.bmc.2017.07.049	MCF7	1
28797774	10.1016/j.bmc.2017.07.049	HCT-116	1
28797774	10.1016/j.bmc.2017.07.049	E3 ubiquitin-protein ligase Mdm2	1

Data from ChEMBL 36 via Core Engine