Compound Detail
CHEMBL117031
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 | CHEMBL117031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KARRQFDDSYYFAE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
355.5
MW (Da)
4.64
ALogP
2
HBA
3
HBD
83.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 6.96 | 6.32 | 110.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 2.0 | nM | 8.7 | Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... | 15177460 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 15.0 | nM | 7.82 | Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO ce... | 15177460 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 94.0 | nM | 7.03 | Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO ce... | 15177460 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 110.0 | nM | 6.96 | Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... | 15177460 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 2100.0 | nM | 5.68 | Binding affinity to human sphingosine 1-phosphate receptor 2 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