Compound Detail
CHEMBL115738
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Basic Information
| ChEMBL ID | CHEMBL115738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHDAWQLKEJHZMN-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
5.63
ALogP
2
HBA
3
HBD
69.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 7.92 | 7.025 | 12.0 | 2 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 7.0 | nM | 8.15 | Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO ce... | 15177460 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 12.0 | nM | 7.92 | Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... | 15177460 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 15.0 | nM | 7.82 | Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... | 15177460 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 740.0 | nM | 6.13 | Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO ce... | 15177460 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 800.0 | nM | 6.1 | Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... | 15177460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177460 | 10.1016/j.bmcl.2004.04.069 | Sphingosine 1-phosphate receptor 2 | 2 |
| 15177460 | 10.1016/j.bmcl.2004.04.069 | Sphingosine 1-phosphate receptor 1 | 1 |
| 15177460 | 10.1016/j.bmcl.2004.04.069 | Sphingosine 1-phosphate receptor 3 | 1 |
| 15177460 | 10.1016/j.bmcl.2004.04.069 | Sphingosine 1-phosphate receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine