Compound Detail
CHEMBL381872
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL381872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYFAADCQOGUWOC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
4.41
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.3 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| T1/2 | 5.8 | hr | Rattus norvegicus |
| Vd | 2.3 | 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 5 | IC50 | = | 0.3 | nM | 9.52 | Concentration required for displacement of [33P]-labeled S1P from human sphingos... | 16190743 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.4 | nM | 9.4 | Concentration required for displacement of [33P]-labeled S1P from human sphingos... | 16190743 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 430.0 | nM | 6.37 | Concentration required for displacement of [33P]-labeled S1P from human sphingos... | 16190743 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 13000.0 | nM | 4.89 | 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