Compound Detail

CHEMBL2315877

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O=C(NC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2315877
Phase	Preclinical
Structure Type	MOL
InChI Key	RHVOATXSWKOVKB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.9

MW (Da)

3.76

ALogP

HBA

HBD

58.4

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E synthase CHEMBL5658	IC50	6.07	6.07	850.0	2
Prostaglandin G/H synthase 2 CHEMBL230	IC50	6.0	6.0	1010.0	1

Parameter	Value	Units	Species
Fu	0.0144	-	Rattus norvegicus
Fu	0.0248	-	Rattus norvegicus
Fu	0.00646	-	Rattus norvegicus
Fu	0.0292	-	Rattus norvegicus
Fu	0.0414	-	Rattus norvegicus
Fu	0.02	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E synthase	IC50	=	853.0	nM	6.07	Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 min...	23266122
Prostaglandin E synthase	IC50	=	850.0	nM	6.07	Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 ...	23260349
Prostaglandin G/H synthase 2	IC50	=	1010.0	nM	6.0	Inhibition of COX2 in human fetal fibroblast assessed as inhibition of IL-1beta-...	23266122

PubMed	DOI	Target Context	# Activities
31732255	10.1016/j.ejmech.2019.111813	ADMET	18
23266122	10.1016/j.bmcl.2012.10.040	Prostaglandin G/H synthase 2	2
23266122	10.1016/j.bmcl.2012.10.040	Plasma	1
23266122	10.1016/j.bmcl.2012.10.040	Prostaglandin E synthase	1
23260349	10.1016/j.bmcl.2012.11.109	Prostaglandin E synthase	1

Data from ChEMBL 36 via Core Engine