Compound Detail
CHEMBL1093686
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Basic Information
| ChEMBL ID | CHEMBL1093686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOJBKIGIQRVLGZ-SFTDATJTSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
4.52
ALogP
3
HBA
3
HBD
92.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 10.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 10.74 | 9.745 | 0.0 | 2 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 9.54 | 8.275 | 0.3 | 2 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 8.83 | 8.83 | 1.5 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.018 | nM | 10.74 | Agonist activity at human S1P1 receptor assessed as effect on calcium mobilizati... | 20188554 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 0.286 | nM | 9.54 | Agonist activity at human S1P3 receptor assessed as effect on calcium mobilizati... | 20188554 |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 1.49 | nM | 8.83 | Agonist activity at human S1P5 receptor assessed as effect on calcium mobilizati... | 20188554 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 1.79 | nM | 8.75 | Agonist activity at human S1P1 receptor assessed as effect on calcium mobilizati... | 20188554 |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 15.98 | nM | 7.8 | Agonist activity at human S1P4 receptor assessed as effect on calcium mobilizati... | 20188554 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 97.44 | nM | 7.01 | Agonist activity at human S1P3 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 | 2 |
| 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 2 | 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 5 | 1 |
Data from ChEMBL 36 via Core Engine