Compound Detail

CHEMBL4063233

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NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3cc(=O)oc4ccccc34)cc2-c2cccc(Cl)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4063233
Phase	Preclinical
Structure Type	MOL
InChI Key	JDXXMVLLXMDCMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

566.0

MW (Da)

4.18

ALogP

HBA

HBD

143.7

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.84	5.84	1430.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	5.84	5.84	1460.0	1
HeLa CHEMBL399	IC50	5.25	5.25	5650.0	1
HT-29 CHEMBL384	IC50	5.13	5.13	7430.0	1
SMMC-7721 CHEMBL613831	IC50	4.94	4.94	11480.0	1
A549 CHEMBL392	IC50	4.59	4.59	25780.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	4.38	4.38	41460.0	1
HEK-293T CHEMBL3706568	IC50	4.03	4.03	93060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	1430.0	nM	5.84	Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using ar...	28720504
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	1460.0	nM	5.84	Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in ca...	28720504
HeLa	IC50	=	5650.0	nM	5.25	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	28720504
HT-29	IC50	=	7430.0	nM	5.13	Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay	28720504
SMMC-7721	IC50	=	11480.0	nM	4.94	Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assa...	28720504
A549	IC50	=	25780.0	nM	4.59	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	28720504
Prostaglandin G/H synthase 1	IC50	=	41460.0	nM	4.38	Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using ar...	28720504
HEK-293T	IC50	=	93060.0	nM	4.03	Antiproliferative activity against human 293T cells after 48 hrs by MTT assay	28720504

PubMed	DOI	Target Context	# Activities
28720504	10.1016/j.bmcl.2017.07.020	Prostaglandin G/H synthase 1	1
28720504	10.1016/j.bmcl.2017.07.020	Prostaglandin G/H synthase 2	1
28720504	10.1016/j.bmcl.2017.07.020	Polyunsaturated fatty acid 5-lipoxygenase	1
28720504	10.1016/j.bmcl.2017.07.020	Unchecked	1
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