Compound Detail
CHEMBL195025
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Basic Information
| ChEMBL ID | CHEMBL195025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEMQKZAVXUVYBN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
4.59
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| T1/2 | 11.0 | hr | Rattus norvegicus |
| Vd | 2.8 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 1.7 | nM | 8.77 | Concentration required for displacement of [33P]-labeled S1P from human sphingos... | 16190743 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 11.0 | nM | 7.96 | Concentration required for displacement of [33P]-labeled S1P from human sphingos... | 16190743 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 240.0 | nM | 6.62 | Concentration required for displacement of [33P]-labeled S1P from human sphingos... | 16190743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16190743 | 10.1021/jm0503244 | ADMET | 4 |
| 16190743 | 10.1021/jm0503244 | Sphingosine 1-phosphate receptor 1 | 1 |
| 16190743 | 10.1021/jm0503244 | Sphingosine 1-phosphate receptor 2 | 1 |
| 16190743 | 10.1021/jm0503244 | Sphingosine 1-phosphate receptor 3 | 1 |
| 16190743 | 10.1021/jm0503244 | Sphingosine 1-phosphate receptor 4 | 1 |
| 16190743 | 10.1021/jm0503244 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine