Compound Detail
CHEMBL377855
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Basic Information
| ChEMBL ID | CHEMBL377855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNTMCOZQSGVJBE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
6.14
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 2.2 | nM | 8.66 | Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 390.0 | nM | 6.41 | Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 390.0 | nM | 6.41 | Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 2100.0 | nM | 5.68 | Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells | 16621543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16621543 | 10.1016/j.bmcl.2006.03.090 | PBL | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 5 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 4 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 3 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 2 | 1 |
| 16621543 | 10.1016/j.bmcl.2006.03.090 | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine