Compound Detail

CHEMBL3955128

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CCCCC[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3955128
Phase	Preclinical
Structure Type	MOL
InChI Key	PWZMQIUUWBQDQW-WFPWZJHXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

375.5

MW (Da)

3.76

ALogP

HBA

HBD

77.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H31F2NO4
MW	375.46
Aromatic Rings	0
Heavy Atoms	26
NP-Likeness	0.69

Activity Summary

EC50 6 meas. best 10.68

Ki 4 meas. best 9.7

IC50 1 meas. best 9.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	EC50	10.68	9.95	0.0	4
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	9.7	9.69	0.2	2
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	IC50	9.24	9.24	0.6	1
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	EC50	6.69	6.165	205.0	2
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	6.48	6.48	329.0	1
Prostaglandin E2 receptor EP3 subtype CHEMBL3710	Ki	6.46	6.46	350.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP4 subtype	EC50	=	0.021	nM	10.68	Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as...	30964292
Prostaglandin E2 receptor EP4 subtype	EC50	=	0.059	nM	10.23	SEAP Activity Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 4...	-
Prostaglandin E2 receptor EP4 subtype	Ki	=	0.2	nM	9.7	Displacement of [3H]PGE2 from human recombinant EP4 receptor expressed in HEK293...	30964292
Prostaglandin E2 receptor EP4 subtype	Ki	=	0.21	nM	9.68	Radioligand Binding Assay: Assay Volume and Format:200 μl in 96-well plateCell m...	-
Prostaglandin E2 receptor EP4 subtype	EC50	=	0.348	nM	9.46	Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as...	30964292
Prostaglandin E2 receptor EP4 subtype	EC50	=	0.37	nM	9.43	cAMP Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 40,000-80,...	-
Prostaglandin E2 receptor EP4 subtype	IC50	=	0.57	nM	9.24	Radioligand Binding Assay: Assay Volume and Format:200 μl in 96-well plateCell m...	-
Prostaglandin E2 receptor EP2 subtype	EC50	=	205.0	nM	6.69	SEAP Activity Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 4...	-
Prostaglandin E2 receptor EP2 subtype	Ki	=	329.0	nM	6.48	Displacement of [3H]PGE2 from human recombinant EP2 receptor expressed in HEK293...	30964292
Prostaglandin E2 receptor EP3 subtype	Ki	=	350.0	nM	6.46	Displacement of [3H]PGE2 from human recombinant EP3 receptor expressed in HEK293...	30964292
Prostaglandin E2 receptor EP2 subtype	EC50	=	2266.0	nM	5.64	Agonist activity at human EP2 receptor expressed in HEK293T/17 cells assessed as...	30964292

Literature References

PubMed	DOI	Target Context	# Activities
30964292	10.1021/acs.jmedchem.9b00336	Prostaglandin E2 receptor EP2 subtype	4
30964292	10.1021/acs.jmedchem.9b00336	Prostaglandin E2 receptor EP4 subtype	3
30964292	10.1021/acs.jmedchem.9b00336	Prostaglandin E2 receptor EP3 subtype	1

Data from ChEMBL 36 via Core Engine