Compound Detail
CHEMBL115714
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Basic Information
| ChEMBL ID | CHEMBL115714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGLFYYYVMFEVNN-RBUKOAKNSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
3.74
ALogP
3
HBA
4
HBD
103.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | - | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... | 15149705 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 73.0 | nM | 7.14 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... | 15149705 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... | 15149705 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 880.0 | nM | 6.06 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... | 15149705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15149705 | 10.1016/j.bmcl.2004.02.106 | Rattus norvegicus | 3 |
| 15149705 | 10.1016/j.bmcl.2004.02.106 | Sphingosine 1-phosphate receptor 1 | 1 |
| 15149705 | 10.1016/j.bmcl.2004.02.106 | Sphingosine 1-phosphate receptor 3 | 1 |
| 15149705 | 10.1016/j.bmcl.2004.02.106 | Sphingosine 1-phosphate receptor 4 | 1 |
| 15149705 | 10.1016/j.bmcl.2004.02.106 | Sphingosine 1-phosphate receptor 2 | 1 |
| 15149705 | 10.1016/j.bmcl.2004.02.106 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine