Compound Detail
CHEMBL224799
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Basic Information
| ChEMBL ID | CHEMBL224799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPANWCJVYBGZFM-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
5.92
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.37
EC50 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 2.4 | nM | 8.62 | Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding... | 15615513 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 4.3 | nM | 8.37 | Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 120.0 | nM | 6.92 | Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 790.0 | nM | 6.1 | Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 1000.0 | nM | 6.0 | Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed ... | 15615513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15615513 | 10.1021/jm0492507 | Sphingosine 1-phosphate receptor 1 | 2 |
| 15615513 | 10.1021/jm0492507 | Sphingosine 1-phosphate receptor 3 | 1 |
| 15615513 | 10.1021/jm0492507 | Sphingosine 1-phosphate receptor 4 | 1 |
| 15615513 | 10.1021/jm0492507 | Sphingosine 1-phosphate receptor 5 | 1 |
| 15615513 | 10.1021/jm0492507 | Sphingosine 1-phosphate receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine