Compound Detail
CHEMBL187588
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Basic Information
| ChEMBL ID | CHEMBL187588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODKLTWJRUVYDRU-VQTJNVASSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
5.77
ALogP
2
HBA
3
HBD
69.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... | 15341940 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 6.9 | nM | 8.16 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... | 15341940 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... | 15341940 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... | 15341940 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 2 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