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Compound Detail

CHEMBL190006

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

Basic Information

ChEMBL ID CHEMBL190006
Phase Preclinical
Structure Type MOL
InChI Key LRFKWQGGENFBFO-LJQANCHMSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
3.32
ALogP
4
HBA
4
HBD
113.0
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 C19H34NO5P
MW 387.46
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.90

Activity Summary

EC50 15 meas. best 9.85
IC50 1 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.85 8.5775 0.1 4
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 9.8 9.8 0.2 1
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 9.34 7.86 0.5 3
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 EC50 9.15 7.71 0.7 4
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 EC50 8.77 8.175 1.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.14 nM 9.85 Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induc... 20153186
Sphingosine 1-phosphate receptor 1 IC50 = 0.16 nM 9.8 Displacement of [33P]-S1P1 from human S1P1 receptor expressed in CHO cells 20153186
Sphingosine 1-phosphate receptor 5 EC50 = 0.46 nM 9.34 Agonist activity at human S1P5 receptor expressed in CHO cells assessed as induc... 20153186
Sphingosine 1-phosphate receptor 1 EC50 = 0.68 nM 9.17 Activity at human recombinant S1P1 receptor expressed in CHO cells assessed as i... 17070046
Sphingosine 1-phosphate receptor 4 EC50 = 0.7 nM 9.15 Agonist activity at human S1P4 receptor expressed in CHO cells assessed as induc... 20153186
Sphingosine 1-phosphate receptor 3 EC50 = 1.7 nM 8.77 Activity at human recombinant S1P3 receptor expressed in CHO cells assessed as i... 17070046
Sphingosine 1-phosphate receptor 3 EC50 = 2.5 nM 8.6 Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induc... 20153186
Sphingosine 1-phosphate receptor 5 EC50 = 2.9 nM 8.54 Activity at human recombinant S1P5 receptor expressed in CHO cells assessed as i... 17070046
Sphingosine 1-phosphate receptor 3 EC50 = 16.06 nM 7.79 Agonist activity at human S1P3 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 4 EC50 = 18.6 nM 7.73 Activity at human recombinant S1P4 receptor expressed in CHO cells assessed as i... 17070046
Sphingosine 1-phosphate receptor 1 EC50 = 21.8 nM 7.66 Agonism of human S1P-1 receptor expressed in CHO cells, 90-120 min in pH 7.4 usi... 16078855
Sphingosine 1-phosphate receptor 1 EC50 = 23.25 nM 7.63 Agonist activity at human S1P1 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 3 EC50 = 28.9 nM 7.54 Agonism of human S1P-3 receptor expressed in CHO cells, 90-120 min in pH 7.4 usi... 16078855
Sphingosine 1-phosphate receptor 4 EC50 = 80.1 nM 7.1 Agonism of human S1P-4 receptor expressed in CHO cells, 90-120 min in pH 7.4 usi... 16078855
Sphingosine 1-phosphate receptor 4 EC50 = 136.7 nM 6.86 Agonist activity at human S1P4 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 5 EC50 = 1988.0 nM 5.7 Agonist activity at human S1P5 receptor assessed as effect on calcium mobilizati... 20188554

Literature References

PubMed DOI Target Context # Activities
20188554 10.1016/j.bmcl.2010.02.006 Sphingosine 1-phosphate receptor 3 2
20188554 10.1016/j.bmcl.2010.02.006 Sphingosine 1-phosphate receptor 1 2
20153186 10.1016/j.bmcl.2010.01.118 Sphingosine 1-phosphate receptor 1 2
20153186 10.1016/j.bmcl.2010.01.118 Sphingosine 1-phosphate receptor 2 1
20188554 10.1016/j.bmcl.2010.02.006 Sphingosine 1-phosphate receptor 5 1
20188554 10.1016/j.bmcl.2010.02.006 Sphingosine 1-phosphate receptor 4 1
20188554 10.1016/j.bmcl.2010.02.006 Sphingosine 1-phosphate receptor 2 1
20153186 10.1016/j.bmcl.2010.01.118 Rattus norvegicus 1
20153186 10.1016/j.bmcl.2010.01.118 Sphingosine 1-phosphate receptor 5 1
20153186 10.1016/j.bmcl.2010.01.118 Sphingosine 1-phosphate receptor 4 1
20153186 10.1016/j.bmcl.2010.01.118 Sphingosine 1-phosphate receptor 3 1
16078855 10.1021/jm050242f Sphingosine 1-phosphate receptor 1 1
17070046 10.1016/j.bmcl.2006.10.014 Sphingosine 1-phosphate receptor 5 1
17070046 10.1016/j.bmcl.2006.10.014 Sphingosine 1-phosphate receptor 4 1
17070046 10.1016/j.bmcl.2006.10.014 Sphingosine 1-phosphate receptor 3 1
17070046 10.1016/j.bmcl.2006.10.014 Sphingosine 1-phosphate receptor 1 1
16078855 10.1021/jm050242f Sphingosine 1-phosphate receptor 5 1
16078855 10.1021/jm050242f Sphingosine 1-phosphate receptor 4 1
16078855 10.1021/jm050242f Sphingosine 1-phosphate receptor 2 1
16078855 10.1021/jm050242f Sphingosine 1-phosphate receptor 3 1

Data from ChEMBL 36 via Core Engine