Compound Detail

CHEMBL57062

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CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(C(C)(C)C)cc3)c(CC(=O)O)n2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL57062
Phase	Preclinical
Structure Type	MOL
InChI Key	JCSNFRFQFGSHIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.6

MW (Da)

6.33

ALogP

HBA

HBD

42.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Arachidonate 5-lipoxygenase CHEMBL2980	IC50	6.75	6.75	180.0	1
Unchecked CHEMBL612545	IC50	6.75	6.75	180.0	1
Cyclooxygenase CHEMBL2096674	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Arachidonate 5-lipoxygenase	IC50	=	180.0	nM	6.75	Inhibition of 5-lipoxygenase in bovine PMNL cell assay.	8021931
Unchecked	IC50	=	180.0	nM	6.75	Inhibition of 5-lipoxygenase in bovine polymorphonuclear leucocytes assessed as ...	19719242
Cyclooxygenase	IC50	=	20000.0	nM	4.7	Inhibition of Prostaglandin G/H synthase in bovine thrombocyte intact cell assay...	8021931

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

Data from ChEMBL 36 via Core Engine