Compound Detail

CHEMBL4087846

Enter ChEMBL ID:

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

NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4087846
Phase	Preclinical
Structure Type	MOL
InChI Key	ZUYWYYWKSODESD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

1.88

ALogP

HBA

HBD

115.3

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.84	4.84	14310.0	1
HT-29 CHEMBL384	IC50	4.66	4.66	21980.0	1
SMMC-7721 CHEMBL613831	IC50	4.59	4.59	25510.0	1
HeLa CHEMBL399	IC50	4.29	4.29	51260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	14310.0	nM	4.84	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	28720504
HT-29	IC50	=	21980.0	nM	4.66	Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay	28720504
SMMC-7721	IC50	=	25510.0	nM	4.59	Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assa...	28720504
HeLa	IC50	=	51260.0	nM	4.29	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	28720504

PubMed	DOI	Target Context	# Activities
28720504	10.1016/j.bmcl.2017.07.020	HT-29	1
28720504	10.1016/j.bmcl.2017.07.020	HeLa	1
28720504	10.1016/j.bmcl.2017.07.020	A549	1
28720504	10.1016/j.bmcl.2017.07.020	SMMC-7721	1
28720504	10.1016/j.bmcl.2017.07.020	HEK-293T	1

Data from ChEMBL 36 via Core Engine