Compound Detail
CHEMBL475495
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Basic Information
| ChEMBL ID | CHEMBL475495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNDGTSGYNDTFOA-SFHVURJKSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
3.19
ALogP
5
HBA
4
HBD
131.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.14
EC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.62 | 8.62 | 2.4 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 7.79 | 7.79 | 16.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.73 | nM | 9.14 | Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor | 19081720 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 2.4 | nM | 8.62 | Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma... | 19081720 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 4.0 | nM | 8.4 | Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor | 19081720 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 5.9 | nM | 8.23 | Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor | 19081720 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 8.8 | nM | 8.06 | Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor | 19081720 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 16.3 | nM | 7.79 | Agonist activity at human S1P3 receptor assessed as stimulation of [35S]GTPgamma... | 19081720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19081720 | 10.1016/j.bmcl.2008.11.072 | Sphingosine 1-phosphate receptor 1 | 2 |
| 19081720 | 10.1016/j.bmcl.2008.11.072 | Sphingosine 1-phosphate receptor 3 | 2 |
| 19081720 | 10.1016/j.bmcl.2008.11.072 | Unchecked | 2 |
| 19081720 | 10.1016/j.bmcl.2008.11.072 | Sphingosine 1-phosphate receptor 4 | 1 |
| 19081720 | 10.1016/j.bmcl.2008.11.072 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine