Compound Detail

CHEMBL4287569

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CC(=O)c1cccc(/N=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4287569
Phase	Preclinical
Structure Type	MOL
InChI Key	SLWMQKSUAYFYMT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

1.98

ALogP

HBA

HBD

105.1

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.67	4.67	21360.0	1
HCT-116 CHEMBL394	IC50	4.54	4.54	29010.0	1
HepG2 CHEMBL395	IC50	4.54	4.54	28550.0	1
MCF7 CHEMBL387	IC50	4.41	4.41	39180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	21360.0	nM	4.67	Cytotoxicity against human Caco cells after 24 hrs by SRB assay	30096580
HCT-116	IC50	=	29010.0	nM	4.54	Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay	30096580
HepG2	IC50	=	28550.0	nM	4.54	Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay	30096580
MCF7	IC50	=	39180.0	nM	4.41	Cytotoxicity against human MCF7 cells after 24 hrs by SRB assay	30096580

PubMed	DOI	Target Context	# Activities
30096580	10.1016/j.ejmech.2018.06.061	MCF7	1
30096580	10.1016/j.ejmech.2018.06.061	Unchecked	1
30096580	10.1016/j.ejmech.2018.06.061	HCT-116	1
30096580	10.1016/j.ejmech.2018.06.061	HepG2	1
30096580	10.1016/j.ejmech.2018.06.061	WI-38	1

Data from ChEMBL 36 via Core Engine