Compound Detail
CHEMBL117569
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Basic Information
| ChEMBL ID | CHEMBL117569 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAOOOKGAJKEHGA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
391.6
MW (Da)
6.53
ALogP
2
HBA
3
HBD
83.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 130.0 | nM | 6.89 | Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO ce... | 15177460 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 1500.0 | nM | 5.82 | Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO ce... | 15177460 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 1600.0 | nM | 5.8 | Binding affinity to human Sphingosine 1-phosphate receptor 1 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