Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL114584

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCCCc1ccc(CCC(N)(CO)CCP(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114584
Phase Preclinical
Structure Type MOL
InChI Key XDSPSYJWGHPIAZ-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
3.78
ALogP
3
HBA
4
HBD
103.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H36NO4P
MW 385.49
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.63

Activity Summary

IC50 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 8.22 8.14 6.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 8.15 7.22 7.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.68 6.68 210.0 1
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 6.0 nM 8.22 Displacement of [33P]-S1P from S1P1 receptor (unknown origin) expressed in CHO c... 28291340
Sphingosine 1-phosphate receptor 3 IC50 = 7.0 nM 8.15 Displacement of [33P]-S1P from S1P3 receptor (unknown origin) expressed in CHO c... 28291340
Sphingosine 1-phosphate receptor 1 IC50 = 8.7 nM 8.06 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15149705
Sphingosine 1-phosphate receptor 4 IC50 = 210.0 nM 6.68 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15149705
Sphingosine 1-phosphate receptor 2 IC50 = 230.0 nM 6.64 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15149705
Sphingosine 1-phosphate receptor 3 IC50 = 510.0 nM 6.29 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15149705

Literature References

PubMed DOI Target Context # Activities
15149705 10.1016/j.bmcl.2004.02.106 Sphingosine 1-phosphate receptor 1 1
15149705 10.1016/j.bmcl.2004.02.106 Sphingosine 1-phosphate receptor 3 1
15149705 10.1016/j.bmcl.2004.02.106 Sphingosine 1-phosphate receptor 4 1
15149705 10.1016/j.bmcl.2004.02.106 Sphingosine 1-phosphate receptor 2 1
28291340 10.1021/acs.jmedchem.6b01575 Sphingosine 1-phosphate receptor 1 1
28291340 10.1021/acs.jmedchem.6b01575 Sphingosine 1-phosphate receptor 3 1
28291340 10.1021/acs.jmedchem.6b01575 Mus musculus 1

Data from ChEMBL 36 via Core Engine