Compound Detail

CHEMBL4278412

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O=S(=O)(c1ccc2[nH]c3nc4ccccc4nc3c2c1)N1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4278412
Phase	Preclinical
Structure Type	MOL
InChI Key	VBJSNSGMZSLMAR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.4

MW (Da)

2.29

ALogP

HBA

HBD

88.2

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.72	4.72	19160.0	1
Unchecked CHEMBL612545	IC50	4.72	4.72	18860.0	1
HepG2 CHEMBL395	IC50	4.57	4.57	27200.0	1
MCF7 CHEMBL387	IC50	4.39	4.39	40760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	18860.0	nM	4.72	Cytotoxicity against human Caco cells after 24 hrs by SRB assay	30096580
HCT-116	IC50	=	19160.0	nM	4.72	Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay	30096580
HepG2	IC50	=	27200.0	nM	4.57	Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay	30096580
MCF7	IC50	=	40760.0	nM	4.39	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