Compound Detail

CHEMBL4858593

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CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2c[nH]c3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858593
Phase	Preclinical
Structure Type	MOL
InChI Key	OEROJTOSDJNKSS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.0

MW (Da)

5.02

ALogP

HBA

HBD

91.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	6.52	5.935	300.0	2
4T1 CHEMBL612589	IC50	5.71	5.71	1930.0	1
MCF7 CHEMBL387	IC50	5.06	5.06	8710.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	300.0	nM	6.52	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	34506134
4T1	IC50	=	1930.0	nM	5.71	Cytotoxicity against mouse 4T1 cells assessed as reduction in cell viability inc...	34506134
HT-1080	IC50	=	4430.0	nM	5.35	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	34506134
MCF7	IC50	=	8710.0	nM	5.06	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	34506134

PubMed	DOI	Target Context	# Activities
34506134	10.1021/acs.jmedchem.1c00569	HT-1080	2
34506134	10.1021/acs.jmedchem.1c00569	4T1	1
34506134	10.1021/acs.jmedchem.1c00569	MCF7	1
34506134	10.1021/acs.jmedchem.1c00569	Unchecked	1
34506134	10.1021/acs.jmedchem.1c00569	Phospholipid hydroperoxide glutathione peroxidase GPX4	1

Data from ChEMBL 36 via Core Engine