Compound Detail
CHEMBL474407
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C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL474407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZYBHVNEGCWQOZ-DEOSSOPVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.9
MW (Da)
4.39
ALogP
5
HBA
4
HBD
131.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.08 | 9.08 | 0.8 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.84 | nM | 9.08 | Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor | 19282175 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 160.0 | nM | 6.8 | Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor | 19282175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19282175 | 10.1016/j.bmcl.2009.02.073 | Sphingosine 1-phosphate receptor 1 | 1 |
| 19282175 | 10.1016/j.bmcl.2009.02.073 | Sphingosine 1-phosphate receptor 3 | 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 |
| 19282175 | 10.1016/j.bmcl.2009.02.073 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine