Compound Detail

CHEMBL4292712

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N/N=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4292712
Phase	Preclinical
Structure Type	MOL
InChI Key	GAJGMCCMERGTOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.3

MW (Da)

-0.68

ALogP

HBA

HBD

114.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.49	4.49	32350.0	1
HCT-116 CHEMBL394	IC50	4.44	4.44	36290.0	1
MCF7 CHEMBL387	IC50	4.33	4.33	46810.0	1
Unchecked CHEMBL612545	IC50	4.3	4.3	49580.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	32350.0	nM	4.49	Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay	30096580
HCT-116	IC50	=	36290.0	nM	4.44	Cytotoxicity against human HCT116 cells after 24 hrs by SRB assay	30096580
MCF7	IC50	=	46810.0	nM	4.33	Cytotoxicity against human MCF7 cells after 24 hrs by SRB assay	30096580
Unchecked	IC50	=	49580.0	nM	4.3	Cytotoxicity against human Caco 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