Compound Detail

CHEMBL457204

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CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL457204
Phase	Preclinical
Structure Type	MOL
InChI Key	YDFXLGZNMAZWPZ-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.0

MW (Da)

6.93

ALogP

HBA

HBD

98.9

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	6.1	6.1	800.0	1
Prostaglandin E synthase CHEMBL5658	IC50	5.8	5.785	1600.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	800.0	nM	6.1	Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free ...	19053751
Prostaglandin E synthase	IC50	=	1600.0	nM	5.8	Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by c...	19053751
Prostaglandin E synthase	IC50	=	1700.0	nM	5.77	Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition ...	21466167

PubMed	DOI	Target Context	# Activities
19053751	10.1021/jm801085s	Prostaglandin E synthase	2
19053751	10.1021/jm801085s	Polyunsaturated fatty acid 5-lipoxygenase	2
19053751	10.1021/jm801085s	Prostaglandin G/H synthase 1	1
19053751	10.1021/jm801085s	Prostaglandin G/H synthase 2	1
21466167	10.1021/jm101309g	Prostaglandin E synthase	1

Data from ChEMBL 36 via Core Engine