Compound Detail

CHEMBL4204888

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CCOC(=O)c1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4204888
Phase	Preclinical
Structure Type	MOL
InChI Key	INAXYPSYIWRECQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.5

MW (Da)

3.66

ALogP

HBA

HBD

111.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.05	7.05	90.0	1
MDA-MB-231 CHEMBL400	IC50	6.92	6.92	120.0	1
A549 CHEMBL392	IC50	6.52	6.52	300.0	1
SK-HEP1 CHEMBL614912	IC50	6.52	6.52	300.0	1
SNU-638 CHEMBL614935	IC50	6.44	6.44	360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	90.0	nM	7.05	Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay	28800461
MDA-MB-231	IC50	=	120.0	nM	6.92	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB as...	28800461
SK-HEP1	IC50	=	300.0	nM	6.52	Antiproliferative activity against human SKHEP1 cells after 72 hrs by SRB assay	28800461
A549	IC50	=	300.0	nM	6.52	Antiproliferative activity against human A549 cells after 72 hrs by SRB assay	28800461
SNU-638	IC50	=	360.0	nM	6.44	Antiproliferative activity against human SNU638 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