Compound Detail

CHEMBL4847191

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CCOC(=O)c1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2csc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4847191
Phase	Preclinical
Structure Type	MOL
InChI Key	HLALKIWACHDPJA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

535.1

MW (Da)

5.75

ALogP

HBA

HBD

75.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	6.55	5.94	280.0	2
4T1 CHEMBL612589	IC50	5.83	5.83	1480.0	1
MCF7 CHEMBL387	IC50	4.9	4.9	12480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	280.0	nM	6.55	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	34506134
4T1	IC50	=	1480.0	nM	5.83	Cytotoxicity against mouse 4T1 cells assessed as reduction in cell viability inc...	34506134
HT-1080	IC50	=	4700.0	nM	5.33	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	34506134
MCF7	IC50	=	12480.0	nM	4.9	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