Compound Detail
CHEMBL226612
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Basic Information
| ChEMBL ID | CHEMBL226612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOBJVCONKJVQNW-MRTLOADZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
4.43
ALogP
4
HBA
4
HBD
121.9
PSA (Ų)
0.24
QED
0
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.68 | 8.68 | 2.1 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | EC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 2.1 | nM | 8.68 | Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S b... | 17113298 |
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 19.0 | nM | 7.72 | Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S b... | 17113298 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 23.0 | nM | 7.64 | Activity at human S1P3 receptor expressed in HEK293T cells by [35S]GTP-gamma-S b... | 17113298 |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 170.0 | nM | 6.77 | Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S b... | 17113298 |
| Sphingosine 1-phosphate receptor 2 | EC50 | = | 490.0 | nM | 6.31 | Activity at human S1P2 receptor expressed in HEK293T cells by [35S]GTP-gamma-S b... | 17113298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17113298 | 10.1016/j.bmc.2006.10.060 | Sphingosine 1-phosphate receptor 1 | 2 |
| 17113298 | 10.1016/j.bmc.2006.10.060 | Sphingosine 1-phosphate receptor 2 | 2 |
| 17113298 | 10.1016/j.bmc.2006.10.060 | Sphingosine 1-phosphate receptor 3 | 2 |
| 17113298 | 10.1016/j.bmc.2006.10.060 | Sphingosine 1-phosphate receptor 4 | 2 |
| 17113298 | 10.1016/j.bmc.2006.10.060 | Sphingosine 1-phosphate receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine