Compound Detail

CHEMBL292239

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CC1(C)Cc2c(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)c(CC(=O)O)n2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL292239
Phase	Preclinical
Structure Type	MOL
InChI Key	VYMSMZLVFCEANQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.4

MW (Da)

4.94

ALogP

HBA

HBD

85.4

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclooxygenase CHEMBL2096674	IC50	7.52	7.52	30.0	1
Arachidonate 5-lipoxygenase CHEMBL2980	IC50	5.82	5.82	1500.0	1
Unchecked CHEMBL612545	IC50	5.82	5.82	1500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclooxygenase	IC50	=	30.0	nM	7.52	Inhibition of Prostaglandin G/H synthase in bovine thrombocyte intact cell assay...	8021931
Arachidonate 5-lipoxygenase	IC50	=	1500.0	nM	5.82	Inhibition of 5-lipoxygenase in bovine PMNL cell assay.	8021931
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of 5-lipoxygenase in bovine polymorphonuclear leucocytes assessed as ...	19719242
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of potato tuber 5LOX by polarographic method	20045317

PubMed	DOI	Target Context	# Activities
19719242	10.1021/jm900481c	Prostaglandin E synthase	2
8021931	10.1021/jm00038a021	Cyclooxygenase	1
8021931	10.1021/jm00038a021	Arachidonate 5-lipoxygenase	1
19719242	10.1021/jm900481c	Unchecked	1
19719242	10.1021/jm900481c	Prostaglandin G/H synthase 1	1
19719242	10.1021/jm900481c	Prostaglandin G/H synthase 2	1
20045317	10.1016/j.bmcl.2009.12.047	Unchecked	1

Data from ChEMBL 36 via Core Engine