Compound Detail

CHEMBL4209490

Enter ChEMBL ID:

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

CCOC(=O)c1cnc2ccc(-c3cnc(OC)c(NS(C)(=O)=O)c3)cn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4209490
Phase	Preclinical
Structure Type	MOL
InChI Key	FSAQOKWKFZYCRW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.4

MW (Da)

1.95

ALogP

HBA

HBD

111.9

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SNU-638 CHEMBL614935	IC50	7.05	7.05	90.0	1
SK-HEP1 CHEMBL614912	IC50	6.77	6.77	170.0	1
MDA-MB-231 CHEMBL400	IC50	6.72	6.72	190.0	1
A549 CHEMBL392	IC50	6.64	6.64	230.0	1
HCT-116 CHEMBL394	IC50	6.5	6.5	320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SNU-638	IC50	=	90.0	nM	7.05	Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay	28800461
SK-HEP1	IC50	=	170.0	nM	6.77	Antiproliferative activity against human SKHEP1 cells after 72 hrs by SRB assay	28800461
MDA-MB-231	IC50	=	190.0	nM	6.72	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB as...	28800461
A549	IC50	=	230.0	nM	6.64	Antiproliferative activity against human A549 cells after 72 hrs by SRB assay	28800461
HCT-116	IC50	=	320.0	nM	6.5	Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay	28800461

PubMed	DOI	Target Context	# Activities
28800461	10.1016/j.ejmech.2017.07.074	HCT-116	1
28800461	10.1016/j.ejmech.2017.07.074	SK-HEP1	1
28800461	10.1016/j.ejmech.2017.07.074	MDA-MB-231	1
28800461	10.1016/j.ejmech.2017.07.074	SNU-638	1
28800461	10.1016/j.ejmech.2017.07.074	A549	1

Data from ChEMBL 36 via Core Engine