Compound Detail
CHEMBL113344
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Basic Information
| ChEMBL ID | CHEMBL113344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGLFYYYVMFEVNN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
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 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.16 | nM | 9.8 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... | 15149705 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 9.8 | nM | 8.01 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... | 15149705 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... | 15149705 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... | 15149705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine