Compound Detail

CHEMBL1089004

Enter ChEMBL ID:

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

CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@@](C)(N)COP(=O)(O)O)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1089004
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOJBKIGIQRVLGZ-RTWAWAEBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

4.52

ALogP

HBA

HBD

92.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 10.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 1 CHEMBL4333	EC50	10.06	9.155	0.1	2
Sphingosine 1-phosphate receptor 3 CHEMBL3892	EC50	9.82	8.62	0.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 1	EC50	=	0.088	nM	10.06	Agonist activity at human S1P1 receptor assessed as effect on calcium mobilizati...	20188554
Sphingosine 1-phosphate receptor 3	EC50	=	0.15	nM	9.82	Agonist activity at human S1P3 receptor assessed as effect on calcium mobilizati...	20188554
Sphingosine 1-phosphate receptor 1	EC50	=	5.62	nM	8.25	Agonist activity at human S1P1 receptor assessed as effect on calcium mobilizati...	20188554
Sphingosine 1-phosphate receptor 3	EC50	=	38.17	nM	7.42	Agonist activity at human S1P3 receptor assessed as effect on calcium mobilizati...	20188554

PubMed	DOI	Target Context	# Activities
20188554	10.1016/j.bmcl.2010.02.006	Sphingosine 1-phosphate receptor 1	2
20188554	10.1016/j.bmcl.2010.02.006	Sphingosine 1-phosphate receptor 3	2

Data from ChEMBL 36 via Core Engine