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Compound Detail

CHEMBL1091103

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CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1091103
Phase Preclinical
Structure Type MOL
InChI Key ONRNLSDORBCSFL-VQCQRNETSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.49
ALogP
4
HBA
4
HBD
113.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H36NO5P
MW 413.50
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.59

Activity Summary

EC50 11 meas. best 10.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 10.11 8.79 0.1 4
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 EC50 9.67 8.33 0.2 3
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 9.48 8.48 0.3 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 EC50 8.27 7.825 5.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.077 nM 10.11 Agonist activity at human S1P1 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 3 EC50 = 0.215 nM 9.67 Agonist activity at human S1P3 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 5 EC50 = 0.33 nM 9.48 Agonist activity at human S1P5 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 1 EC50 = 0.344 nM 9.46 Agonist activity at human S1P1 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 1 EC50 = 1.95 nM 8.71 Agonist activity at human S1P1 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 4 EC50 = 5.39 nM 8.27 Agonist activity at human S1P4 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 3 EC50 = 18.75 nM 7.73 Agonist activity at human S1P3 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 3 EC50 = 25.72 nM 7.59 Agonist activity at human S1P3 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 5 EC50 = 32.96 nM 7.48 Agonist activity at human S1P5 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 4 EC50 = 41.45 nM 7.38 Agonist activity at human S1P4 receptor assessed as effect on calcium mobilizati... 20188554
Sphingosine 1-phosphate receptor 1 EC50 = 133.0 nM 6.88 Agonist activity at human S1P1 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 1 4
20188554 10.1016/j.bmcl.2010.02.006 Sphingosine 1-phosphate receptor 3 4
20188554 10.1016/j.bmcl.2010.02.006 Sphingosine 1-phosphate receptor 2 2
20188554 10.1016/j.bmcl.2010.02.006 Sphingosine 1-phosphate receptor 4 2
20188554 10.1016/j.bmcl.2010.02.006 Sphingosine 1-phosphate receptor 5 2

Data from ChEMBL 36 via Core Engine