Compound Detail

CHEMBL1289402

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Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3ccccc3)nc2)c(Br)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1289402
Phase	Preclinical
Structure Type	MOL
InChI Key	FUBMPPWSZSOLOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.7

MW (Da)

6.09

ALogP

HBA

HBD

41.6

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E synthase CHEMBL5658	IC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	IC50	9.0	7.3725	1.0	4

Parameter	Value	Units	Species
F	127.0	%	Rattus norvegicus
T1/2	4.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1.0	nM	9.0	Inhibition of mPGES1	20965723
Prostaglandin E synthase	IC50	=	1.0	nM	9.0	Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membrane...	26088337
Unchecked	IC50	=	13.0	nM	7.89	Inhibition of mPGES1 mediated PGE2 production in IL1-beta stimulated human A549 ...	20965723
Unchecked	IC50	=	160.0	nM	6.8	Inhibition of mPGES1 mediated PGE2 production in IL1-beta stimulated human A549 ...	20965723
Unchecked	IC50	=	1600.0	nM	5.8	Inhibition of mPGES1 mediated PGE2 production in LPS stimulated human whole bloo...	20965723

PubMed	DOI	Target Context	# Activities
20965723	10.1016/j.bmcl.2010.09.129	Unchecked	4
20965723	10.1016/j.bmcl.2010.09.129	Rattus norvegicus	2
26088337	10.1016/j.bmc.2015.05.045	Prostaglandin E synthase	1

Data from ChEMBL 36 via Core Engine