Compound Detail
CHEMBL228102
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Basic Information
| ChEMBL ID | CHEMBL228102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRUSUGVVWGNKFE-MRXNPFEDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
2.96
ALogP
4
HBA
4
HBD
121.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 7.28 | 7.28 | 52.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.24 | 7.24 | 58.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 6.35 | 6.35 | 450.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 52.0 | nM | 7.28 | Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S b... | 17113298 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 58.0 | nM | 7.24 | Activity at human S1P1 receptor expressed in HEK293T cells by [35S]GTP-gamma-S b... | 17113298 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 450.0 | nM | 6.35 | Activity at human S1P3 receptor expressed in HEK293T cells by [35S]GTP-gamma-S b... | 17113298 |
| Sphingosine 1-phosphate receptor 4 | EC50 | = | 500.0 | nM | 6.3 | Activity at human S1P4 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