Compound Detail
CHEMBL224599
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL224599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDXDATLHTUEDJA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.4
MW (Da)
6.29
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
EC50 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.48 | 8.48 | 3.3 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 3.3 | nM | 8.48 | Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding... | 15615513 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 13.0 | nM | 7.89 | Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 53.0 | nM | 7.28 | Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 2400.0 | nM | 5.62 | 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