Compound Detail

CHEMBL1830478

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Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1830478
Phase	Preclinical
Structure Type	MOL
InChI Key	HVEDKDPYKOZMSP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

6.51

ALogP

HBA

HBD

44.1

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 1 CHEMBL221	IC50	6.52	6.52	300.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 1	IC50	=	300.0	nM	6.52	Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by ...	21868137
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	2000.0	nM	5.7	Inhibition of 5-Lipoxygenase in arachidonic acid-stimulated human neutrophils af...	21868137

PubMed	DOI	Target Context	# Activities
21868137	10.1016/j.ejmech.2011.08.009	Polyunsaturated fatty acid 5-lipoxygenase	6
21868137	10.1016/j.ejmech.2011.08.009	Prostaglandin G/H synthase 1	2
21868137	10.1016/j.ejmech.2011.08.009	Prostaglandin G/H synthase 2	2
21868137	10.1016/j.ejmech.2011.08.009	Polyunsaturated fatty acid lipoxygenase ALOX12	2
21868137	10.1016/j.ejmech.2011.08.009	Polyunsaturated fatty acid lipoxygenase ALOX15	2
21868137	10.1016/j.ejmech.2011.08.009	Unchecked	2

Data from ChEMBL 36 via Core Engine