Compound Detail

CHEMBL4870989

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O=C(NCCc1ccccc1)C(c1csc2ccccc12)N(C(=O)CCl)c1ccc(-c2cnco2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4870989
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLCPSXKEQBUXRJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

530.0

MW (Da)

6.23

ALogP

HBA

HBD

75.4

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-1080 CHEMBL614580	IC50	6.82	6.075	150.0	2
4T1 CHEMBL612589	IC50	6.11	6.11	780.0	1
MCF7 CHEMBL387	IC50	5.16	5.16	6900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	150.0	nM	6.82	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	34506134
4T1	IC50	=	780.0	nM	6.11	Cytotoxicity against mouse 4T1 cells assessed as reduction in cell viability inc...	34506134
HT-1080	IC50	=	4730.0	nM	5.33	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	34506134
MCF7	IC50	=	6900.0	nM	5.16	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	34506134

PubMed	DOI	Target Context	# Activities
34506134	10.1021/acs.jmedchem.1c00569	Unchecked	17
34506134	10.1021/acs.jmedchem.1c00569	4T1	4
34506134	10.1021/acs.jmedchem.1c00569	ADMET	4
34506134	10.1021/acs.jmedchem.1c00569	Phospholipid hydroperoxide glutathione peroxidase GPX4	3
34506134	10.1021/acs.jmedchem.1c00569	HT-1080	2
34506134	10.1021/acs.jmedchem.1c00569	MCF7	1

Data from ChEMBL 36 via Core Engine