Compound Detail
CHEMBL203475
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C[C@@](N)(CCc1ccc(OCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)COP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL203475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQKMKQZYHICVOC-RUZDIDTESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
4.72
ALogP
10
HBA
4
HBD
196.1
PSA (Ų)
0.07
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 7.7 | 7.7 | 19.9 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 7.7 | 7.7 | 19.9 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.7 | 7.7 | 19.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 19.95 | nM | 7.7 | Binding potency at human S1P1 receptor by [35S]GTP-gamma-S binding assay | 16236505 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 19.95 | nM | 7.7 | Binding potency at human S1P3 receptor by [35S]GTP-gamma-S binding assay | 16236505 |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 19.95 | nM | 7.7 | Binding potency at human S1P4 receptor by [35S]GTP-gamma-S binding assay | 16236505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16236505 | 10.1016/j.bmcl.2005.09.038 | Sphingosine 1-phosphate receptor 1 | 2 |
| 16236505 | 10.1016/j.bmcl.2005.09.038 | Sphingosine 1-phosphate receptor 3 | 2 |
| 16236505 | 10.1016/j.bmcl.2005.09.038 | Sphingosine 1-phosphate receptor 4 | 2 |
Data from ChEMBL 36 via Core Engine