Compound Detail
CHEMBL187645
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Basic Information
| ChEMBL ID | CHEMBL187645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXUWQRWIQRYKKB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
5.37
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... | 15341940 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... | 15341940 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... | 15341940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Sphingosine 1-phosphate receptor 1 | 1 |
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Sphingosine 1-phosphate receptor 2 | 1 |
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Sphingosine 1-phosphate receptor 3 | 1 |
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Sphingosine 1-phosphate receptor 4 | 1 |
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine