Compound Detail

CHEMBL46395

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O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL46395
Phase	Preclinical
Structure Type	MOL
InChI Key	BGIIQHLOAQSIFC-RBUKOAKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.5

MW (Da)

4.42

ALogP

HBA

HBD

77.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.8

EC50 2 meas. best 7.89

IC50 1 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP4 subtype CHEMBL4086	EC50	7.89	7.89	13.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	7.8	7.8	16.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL4086	IC50	7.68	7.68	21.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	EC50	6.34	6.34	460.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	4.66	4.66	22000.0	1
Prostaglandin E2 receptor EP3 subtype CHEMBL3710	Ki	4.42	4.42	38000.0	1

Parameter	Value	Units	Species
CL	71.0	mL.min-1.kg-1	Rattus norvegicus
F	17.0	%	Rattus norvegicus
T1/2	0.42	hr	Rattus norvegicus
T1/2	0.2	hr	Rattus norvegicus
T1/2	0.43	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP4 subtype	EC50	=	13.0	nM	7.89	Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation	16442794
Prostaglandin E2 receptor EP4 subtype	Ki	=	16.0	nM	7.8	Binding affinity was determined against prostanoid EP4 receptor	15026044
Prostaglandin E2 receptor EP4 subtype	IC50	=	21.0	nM	7.68	Binding affinity to rat EP4 receptor expressed in HEK293 cells	16442794
Prostaglandin E2 receptor EP4 subtype	EC50	=	460.0	nM	6.34	Agonist activity against recombinant prostanoid EP4 receptor stably transfected ...	15026044
Prostaglandin E2 receptor EP2 subtype	Ki	=	22000.0	nM	4.66	Binding affinity was determined against prostanoid EP2 receptor	15026044
Prostaglandin E2 receptor EP3 subtype	Ki	=	38000.0	nM	4.42	Binding affinity was determined against prostanoid EP3 receptor	15026044

PubMed	DOI	Target Context	# Activities
16442794	10.1016/j.bmcl.2006.01.018	Rattus norvegicus	16
16442794	10.1016/j.bmcl.2006.01.018	Prostaglandin E2 receptor EP4 subtype	3
15026044	10.1016/j.bmcl.2004.01.063	Prostaglandin E2 receptor EP4 subtype	2
15026044	10.1016/j.bmcl.2004.01.063	Prostaglandin E2 receptor EP1 subtype	1
15026044	10.1016/j.bmcl.2004.01.063	Prostaglandin E2 receptor EP2 subtype	1
15026044	10.1016/j.bmcl.2004.01.063	Prostaglandin E2 receptor EP3 subtype	1
16442794	10.1016/j.bmcl.2006.01.018	Prostaglandin E2 receptor EP2 subtype	1

Data from ChEMBL 36 via Core Engine