Compound Detail

CHEMBL517675

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CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL517675
Phase	Preclinical
Structure Type	MOL
InChI Key	VYMRHGYLWDUCCA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

4.83

ALogP

HBA

HBD

48.3

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	7.75	7.75	18.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.89	5.89	1300.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	4.07	4.07	86000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	18.0	nM	7.75	Inhibition of mouse COX2 in LPS-stimulated mouse J774 cells assessed as PGE2 pro...	18598017
Prostaglandin G/H synthase 2	IC50	=	1300.0	nM	5.89	Inhibition of COX2 in human whole blood assessed as effect on thrombin-induced T...	18598017
Prostaglandin G/H synthase 1	IC50	=	86000.0	nM	4.07	Inhibition of COX1 in LPS-induced human whole blood assessed as PGE2 production	18598017

PubMed	DOI	Target Context	# Activities
18598017	10.1021/jm800084s	Rattus norvegicus	4
18598017	10.1021/jm800084s	Mus musculus	3
18598017	10.1021/jm800084s	Prostaglandin G/H synthase 1	2
18598017	10.1021/jm800084s	Prostaglandin G/H synthase 2	2
18598017	10.1021/jm800084s	Unchecked	2

Data from ChEMBL 36 via Core Engine