Compound Detail

CHEMBL16251

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CC(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL16251
Phase	Preclinical
Structure Type	MOL
InChI Key	KVRGMJQYLQFFQG-QPEQYQDCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.5

MW (Da)

2.88

ALogP

HBA

HBD

114.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	6.72	6.72	190.0	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	6.66	6.66	220.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.75	5.75	1800.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	5.57	5.57	2700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	190.0	nM	6.72	IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ...	10197959
Prostaglandin G/H synthase 1	IC50	=	220.0	nM	6.66	IC50 against ovine Prostaglandin G/H synthase 1	10197959
Prostaglandin G/H synthase 2	IC50	=	1800.0	nM	5.75	IC50 against recombinant human Prostaglandin G/H synthase 2	10197959
Prostaglandin G/H synthase 1	IC50	=	2700.0	nM	5.57	IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma	10197959

PubMed	DOI	Target Context	# Activities
10197959	10.1021/jm9805081	Prostaglandin G/H synthase 2	2
10197959	10.1021/jm9805081	Prostaglandin G/H synthase 1	2

Data from ChEMBL 36 via Core Engine