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Compound Detail

CHEMBL115713

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CCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(=O)(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115713
Phase Preclinical
Structure Type MOL
InChI Key PGLFYYYVMFEVNN-RTBURBONSA-N
4
Targets
10
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
3.74
ALogP
3
HBA
4
HBD
103.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H34NO4P
MW 371.46
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.47

Activity Summary

IC50 10 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 10.0 9.44 0.1 3
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 8.35 7.915 4.5 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 7.8 7.175 16.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 7.75 7.5233 18.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 4.3 mL.min-1.kg-1 Rattus norvegicus
T1/2 3.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 0.1 nM 10.0 Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 1 IC50 = 0.1 nM 10.0 Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO cell membran... 28291340
Sphingosine 1-phosphate receptor 2 IC50 = 4.5 nM 8.35 Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 1 IC50 = 4.8 nM 8.32 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... 15149705
Sphingosine 1-phosphate receptor 4 IC50 = 16.0 nM 7.8 Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 3 IC50 = 18.0 nM 7.75 Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... 15177460
Sphingosine 1-phosphate receptor 3 IC50 = 18.0 nM 7.75 Displacement of [33P]-S1P from human S1P3 receptor expressed in CHO cell membran... 28291340
Sphingosine 1-phosphate receptor 2 IC50 = 33.0 nM 7.48 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... 15149705
Sphingosine 1-phosphate receptor 3 IC50 = 85.0 nM 7.07 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... 15149705
Sphingosine 1-phosphate receptor 4 IC50 = 280.0 nM 6.55 Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... 15149705

Literature References

PubMed DOI Target Context # Activities
15149705 10.1016/j.bmcl.2004.02.106 Rattus norvegicus 3
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 2 2
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
15149705 10.1016/j.bmcl.2004.02.106 Mus musculus 1
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 1 1
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 3 1
15177460 10.1016/j.bmcl.2004.04.069 Sphingosine 1-phosphate receptor 4 1
28291340 10.1021/acs.jmedchem.6b01575 Mus musculus 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

Data from ChEMBL 36 via Core Engine