Compound Detail

CHEMBL223151

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]1CCC(=O)N1CCSCCCC(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL223151
Phase	Preclinical
Structure Type	MOL
InChI Key	LDTVAEAOOFGOEC-OZVGAOPWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.5

MW (Da)

3.07

ALogP

HBA

HBD

77.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.7

EC50 2 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin E2 receptor EP4 subtype CHEMBL2489	Ki	8.7	8.7	2.0	2
Prostaglandin E2 receptor EP4 subtype CHEMBL4086	EC50	8.7	8.7	2.0	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	Ki	8.42	8.42	3.8	1
Prostaglandin E2 receptor EP4 subtype CHEMBL1836	EC50	7.77	7.77	17.0	1
Prostaglandin E2 receptor EP3 subtype CHEMBL4336	Ki	7.58	7.58	26.0	2
Prostaglandin E2 receptor EP3 subtype CHEMBL3710	Ki	5.72	5.72	1900.0	1
Prostaglandin E2 receptor EP2 subtype CHEMBL2488	Ki	5.6	5.6	2500.0	2
Prostaglandin E2 receptor EP2 subtype CHEMBL1881	Ki	5.33	5.33	4700.0	1

Parameter	Value	Units	Species
CL	10.5	mL.min-1.kg-1	Rattus norvegicus
T1/2	0.76	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin E2 receptor EP4 subtype	EC50	=	2.0	nM	8.7	Agonist activity at rat EP4 receptor	22386979
Prostaglandin E2 receptor EP4 subtype	Ki	=	2.0	nM	8.7	Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6...	22119471
Prostaglandin E2 receptor EP4 subtype	Ki	=	2.0	nM	8.7	Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 6...	22386979
Prostaglandin E2 receptor EP4 subtype	Ki	=	3.8	nM	8.42	Binding affinity to human EP4 receptor	15566283
Prostaglandin E2 receptor EP4 subtype	EC50	=	17.0	nM	7.77	Functional activity at human EP4 receptor	15566283
Prostaglandin E2 receptor EP3 subtype	Ki	=	26.0	nM	7.58	Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6...	22119471
Prostaglandin E2 receptor EP3 subtype	Ki	=	26.0	nM	7.58	Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 6...	22386979
Prostaglandin E2 receptor EP3 subtype	Ki	=	1900.0	nM	5.72	Binding affinity to human EP3 receptor	15566283
Prostaglandin E2 receptor EP2 subtype	Ki	=	2500.0	nM	5.6	Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6...	22119471
Prostaglandin E2 receptor EP2 subtype	Ki	=	2500.0	nM	5.6	Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 6...	22386979
Prostaglandin E2 receptor EP2 subtype	Ki	=	4700.0	nM	5.33	Binding affinity to human EP2 receptor	15566283

PubMed	DOI	Target Context	# Activities
15566283	10.1021/jm049290a	Prostaglandin E2 receptor EP4 subtype	2
15566283	10.1021/jm049290a	Rattus norvegicus	2
22386979	10.1016/j.bmc.2012.02.018	Prostaglandin E2 receptor EP2 subtype	2
22386979	10.1016/j.bmc.2012.02.018	Prostaglandin E2 receptor EP4 subtype	2
15566283	10.1021/jm049290a	Prostaglandin E2 receptor EP1 subtype	1
15566283	10.1021/jm049290a	Prostaglandin E2 receptor EP2 subtype	1
15566283	10.1021/jm049290a	Prostaglandin E2 receptor EP3 subtype	1
22119471	10.1016/j.bmcl.2011.10.109	Prostaglandin E2 receptor EP1 subtype	1
22119471	10.1016/j.bmcl.2011.10.109	Prostaglandin E2 receptor EP2 subtype	1
22119471	10.1016/j.bmcl.2011.10.109	Prostaglandin E2 receptor EP3 subtype	1
22119471	10.1016/j.bmcl.2011.10.109	Prostaglandin E2 receptor EP4 subtype	1
22386979	10.1016/j.bmc.2012.02.018	Prostaglandin E2 receptor EP1 subtype	1
22386979	10.1016/j.bmc.2012.02.018	Prostaglandin E2 receptor EP3 subtype	1

Data from ChEMBL 36 via Core Engine