Compound Detail
CHEMBL377968
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Basic Information
| ChEMBL ID | CHEMBL377968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHVYHNBDKXSJGJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
5.75
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 25.0 | nM | 7.6 | Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 130.0 | nM | 6.89 | Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 2700.0 | nM | 5.57 | Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells | 16621543 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 4800.0 | nM | 5.32 | 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 | 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