Compound Detail
CHEMBL475253
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C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccc(-c3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL475253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGFCNYXSOCFJIR-SANMLTNESA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
4.52
ALogP
5
HBA
4
HBD
131.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.16
EC50 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.57 | 8.57 | 2.7 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 7.99 | 7.99 | 10.2 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 7.61 | 7.61 | 24.8 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 7.54 | 7.54 | 28.8 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 7.0 | 7.0 | 99.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 2.67 | nM | 8.57 | Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma... | 19282175 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 6.9 | nM | 8.16 | Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor | 19282175 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 10.2 | nM | 7.99 | Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor | 19282175 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 24.8 | nM | 7.61 | Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor | 19282175 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 28.8 | nM | 7.54 | Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma... | 19282175 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 99.8 | nM | 7.0 | Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor | 19282175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19282175 | 10.1016/j.bmcl.2009.02.073 | Sphingosine 1-phosphate receptor 1 | 2 |
| 19282175 | 10.1016/j.bmcl.2009.02.073 | Sphingosine 1-phosphate receptor 3 | 2 |
| 19282175 | 10.1016/j.bmcl.2009.02.073 | Unchecked | 2 |
| 19282175 | 10.1016/j.bmcl.2009.02.073 | Mus musculus | 1 |
| 19282175 | 10.1016/j.bmcl.2009.02.073 | Sphingosine 1-phosphate receptor 4 | 1 |
| 19282175 | 10.1016/j.bmcl.2009.02.073 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine