Compound Detail
CHEMBL224800
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Basic Information
| ChEMBL ID | CHEMBL224800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRSDAUWBRRWRFZ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
5.54
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
EC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 33.0 | nM | 7.48 | Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 47.0 | nM | 7.33 | Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding... | 15615513 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 77.0 | nM | 7.11 | Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 2800.0 | nM | 5.55 | Displacement of [33P]sphingosine 1 phosphate from human S1P4 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