Compound Detail

CHEMBL4082861

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CN1CCN(c2ccc(N3C[C@H]4[C@@H](CS[C@]5(C(=O)Nc6cccc(Br)c65)[C@@H]4c4ccc(Br)cc4)CC3=O)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4082861
Phase	Preclinical
Structure Type	MOL
InChI Key	VTRVIEZWXXGRGT-IJIQORNZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

696.5

MW (Da)

6.31

ALogP

HBA

HBD

55.9

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.23

Kd 1 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E3 ubiquitin-protein ligase Mdm2 CHEMBL5023	Kd	5.52	5.52	3000.0	1
MCF7 CHEMBL387	IC50	5.23	5.23	5900.0	1
A549 CHEMBL392	IC50	5.2	5.2	6300.0	1
HCT-116 CHEMBL394	IC50	5.06	5.06	8800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E3 ubiquitin-protein ligase Mdm2	Kd	=	3000.0	nM	5.52	Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues)...	28797774
MCF7	IC50	=	5900.0	nM	5.23	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	28797774
A549	IC50	=	6300.0	nM	5.2	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	28797774
HCT-116	IC50	=	8800.0	nM	5.06	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