Compound Detail
CHEMBL325050
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Basic Information
| ChEMBL ID | CHEMBL325050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUODWPRHRNIITI-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
319.5
MW (Da)
4.71
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 6.15 | 6.15 | 710.0 | 2 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 710.0 | nM | 6.15 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... | 15149705 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 710.0 | nM | 6.15 | Displacement of [33P]-S1P1 from human S1P1 receptor expressed in CHO cells | 20153186 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... | 15149705 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 6600.0 | nM | 5.18 | 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 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Sphingosine 1-phosphate receptor 1 | 1 |
| 20153186 | 10.1016/j.bmcl.2010.01.118 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine