Compound Detail

CHEMBL16048

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL16048
Phase	Preclinical
Structure Type	MOL
InChI Key	QHJVYZBKWNABSG-ZROIWOOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.5

MW (Da)

4.03

ALogP

HBA

HBD

85.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclooxygenase CHEMBL2095157	IC50	6.8	6.8	160.0	1
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	6.64	6.64	230.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	6.2	6.2	630.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	4.26	4.26	55000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclooxygenase	IC50	=	160.0	nM	6.8	Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells...	8295221
Prostaglandin G/H synthase 2	IC50	=	230.0	nM	6.64	IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ...	10197959
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	630.0	nM	6.2	Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ...	8295221
Prostaglandin G/H synthase 2	IC50	=	55000.0	nM	4.26	IC50 against recombinant human Prostaglandin G/H synthase 2	10197959

PubMed	DOI	Target Context	# Activities
8295221	10.1021/jm00028a017	Rattus norvegicus	3
10197959	10.1021/jm9805081	Prostaglandin G/H synthase 2	2
10197959	10.1021/jm9805081	Prostaglandin G/H synthase 1	2
8295221	10.1021/jm00028a017	Polyunsaturated fatty acid 5-lipoxygenase	1
8295221	10.1021/jm00028a017	Cyclooxygenase	1

Data from ChEMBL 36 via Core Engine