Compound Detail

CHEMBL280326

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COc1c(C(C)(C)C)cc(-c2nnc(SC)s2)cc1C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL280326
Phase	Preclinical
Structure Type	MOL
InChI Key	MPSSPWJTHOFOCH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.6

MW (Da)

5.53

ALogP

HBA

HBD

35.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	7.92	7.92	12.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	6.47	6.47	340.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	6.11	6.11	770.0	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	5.24	5.24	5800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	12.0	nM	7.92	IC50 value against Prostaglandin G/H synthase 2 of murine J774A.1 cell line	10197960
Prostaglandin G/H synthase 2	IC50	=	340.0	nM	6.47	Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)	10197960
Prostaglandin G/H synthase 1	IC50	=	770.0	nM	6.11	IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma	10197960
Prostaglandin G/H synthase 1	IC50	=	5800.0	nM	5.24	IC50 value against ovine Prostaglandin G/H synthase 1	10197960

PubMed	DOI	Target Context	# Activities
10197960	10.1021/jm980570y	Prostaglandin G/H synthase 2	2
10197960	10.1021/jm980570y	Prostaglandin G/H synthase 1	2

Data from ChEMBL 36 via Core Engine