Compound Detail
CHEMBL198976
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Basic Information
| ChEMBL ID | CHEMBL198976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBEAJMHMAMGKBN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
4.58
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| Vd | 5.6 | 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 | = | 0.4 | nM | 9.4 | Concentration required for displacement of [33P]-labeled S1P from human sphingos... | 16190743 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 0.5 | nM | 9.3 | Concentration required for displacement of [33P]-labeled S1P from human sphingos... | 16190743 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 49.0 | nM | 7.31 | Concentration required for displacement of [33P]-labeled S1P from human sphingos... | 16190743 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 14000.0 | nM | 4.85 | 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