Compound Detail

CHEMBL64804

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL64804
Phase	Preclinical
Structure Type	MOL
InChI Key	XEYBRNLFEZDVAW-GKEZHNTDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

352.5

MW (Da)

3.25

ALogP

HBA

HBD

94.8

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C20H32O5
MW	352.47
Aromatic Rings	0
Heavy Atoms	25
NP-Likeness	2.03

Activity Summary

EC50 5 meas. best 10.3

Ki 5 meas. best 9.85

IC50 1 meas. best 9.42

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	EC50	10.3	9.81	0.1	2
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	9.85	9.85	0.1	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	IC50	9.42	9.42	0.4	1
Prostaglandin E2 receptor EP2 subtype CHEMBL2488	EC50	8.68	8.68	2.1	1
Prostaglandin E2 receptor EP4 subtype CHEMBL2489	Ki	8.51	8.51	3.1	1
Prostaglandin E2 receptor EP3 subtype CHEMBL4336	Ki	8.3	8.3	5.0	1
Prostaglandin E2 receptor EP1 subtype CHEMBL2181	Ki	7.75	7.75	18.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL2488	Ki	7.42	7.42	38.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	EC50	7.23	7.23	59.0	1
Prostacyclin receptor CHEMBL1995	EC50	6.58	6.58	260.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP4 subtype	EC50	=	0.05	nM	10.3	SEAP Activity Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 4...	-
Prostaglandin E2 receptor EP4 subtype	Ki	=	0.14	nM	9.85	Radioligand Binding Assay: Assay Volume and Format:200 μl in 96-well plateCell m...	-
Prostaglandin E2 receptor EP4 subtype	IC50	=	0.38	nM	9.42	Radioligand Binding Assay: Assay Volume and Format:200 μl in 96-well plateCell m...	-
Prostaglandin E2 receptor EP4 subtype	EC50	=	0.48	nM	9.32	cAMP Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 40,000-80,...	-
Prostaglandin E2 receptor EP2 subtype	EC50	=	2.1	nM	8.68	Effective concentration which increases intracellular c-AMP production in mouse ...	11454472
Prostaglandin E2 receptor EP4 subtype	Ki	=	3.1	nM	8.51	Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.	11454472
Prostaglandin E2 receptor EP3 subtype	Ki	=	5.0	nM	8.3	Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.	11454472
Prostaglandin E2 receptor EP1 subtype	Ki	=	18.0	nM	7.75	Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.	11454472
Prostaglandin E2 receptor EP2 subtype	Ki	=	38.0	nM	7.42	Binding affinity towards mouse Prostanoid EP2 receptor expressed in CHO cells.	11454472
Prostaglandin E2 receptor EP2 subtype	EC50	=	59.0	nM	7.23	SEAP Activity Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 4...	-
Prostacyclin receptor	EC50	=	260.0	nM	6.58	Effective concentration which increases intracellular c-AMP production in human ...	11454472

Literature References

PubMed	DOI	Target Context	# Activities
11454472	10.1016/s0960-894x(01)00359-6	Prostaglandin E2 receptor EP2 subtype	2
11454472	10.1016/s0960-894x(01)00359-6	Prostacyclin receptor	2
11454472	10.1016/s0960-894x(01)00359-6	Prostaglandin E2 receptor EP1 subtype	1
11454472	10.1016/s0960-894x(01)00359-6	Prostaglandin E2 receptor EP3 subtype	1
11454472	10.1016/s0960-894x(01)00359-6	Prostaglandin E2 receptor EP4 subtype	1
11454472	10.1016/s0960-894x(01)00359-6	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine