Compound Detail

CHEMBL4866635

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O=C(NCCc1ccccc1)C(c1c[nH]c2ccccc12)N(C(=O)CCl)c1ccc(-c2cnco2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4866635
Phase	Preclinical
Structure Type	MOL
InChI Key	OUYHHQLCHZQHJK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.0

MW (Da)

5.49

ALogP

HBA

HBD

91.2

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	6.8	6.105	160.0	2
4T1 CHEMBL612589	IC50	5.98	5.98	1040.0	1
MCF7 CHEMBL387	IC50	5.24	5.24	5700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	160.0	nM	6.8	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	34506134
4T1	IC50	=	1040.0	nM	5.98	Cytotoxicity against mouse 4T1 cells assessed as reduction in cell viability inc...	34506134
HT-1080	IC50	=	3920.0	nM	5.41	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	34506134
MCF7	IC50	=	5700.0	nM	5.24	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