Compound Detail

CHEMBL275120

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CC(C)(C)c1cc(C(=O)c2ccccc2)cc2c1OCC2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL275120
Phase	Preclinical
Structure Type	MOL
InChI Key	YFUHWDPSKXJUAK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

4.89

ALogP

HBA

HBD

26.3

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	8.15	8.15	7.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	6.82	6.82	150.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	7.0	nM	8.15	Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 2 (COX-2) and...	9544211
Prostaglandin G/H synthase 1	IC50	=	150.0	nM	6.82	Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and...	9544211
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	5000.0	nM	5.3	The compound was tested for the concentration (in uM) to inhibit 50% of 5-Lipoxy...	9544211

PubMed	DOI	Target Context	# Activities
9544211	10.1021/jm970679q	Prostaglandin G/H synthase 1	2
9544211	10.1021/jm970679q	Polyunsaturated fatty acid 5-lipoxygenase	2
9544211	10.1021/jm970679q	Prostaglandin G/H synthase 2	1
9544211	10.1021/jm970679q	Rattus norvegicus	1
9544211	10.1021/jm970679q	Mus musculus	1

Data from ChEMBL 36 via Core Engine