Compound Detail
CHEMBL224005
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Basic Information
| ChEMBL ID | CHEMBL224005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASTHITQJQQXIDF-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
12
PK Parameters
9
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
5.84
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
EC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 500.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 1.3 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 500.0 | nM | Rattus norvegicus |
| Cmax | 3.2 | microM.hr | Canis lupus familiaris |
| Cmax | 1800.0 | nM | Macaca mulatta |
| F | 88.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 96.0 | % | Macaca mulatta |
| T1/2 | 8.9 | hr | Rattus norvegicus |
| T1/2 | 22.3 | hr | Canis lupus familiaris |
| T1/2 | 12.6 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.8 | nM | 9.1 | Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding... | 15615513 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 1.8 | nM | 8.74 | Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 13.0 | nM | 7.89 | Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 1500.0 | nM | 5.82 | Displacement of [33P]sphingosine 1 phosphate from human S1P4 receptor expressed ... | 15615513 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 7500.0 | nM | 5.12 | Displacement of [33P]sphingosine 1 phosphate from human S1P3 receptor expressed ... | 15615513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15615513 | 10.1021/jm0492507 | Canis familiaris | 6 |
| 15615513 | 10.1021/jm0492507 | Rhesus monkey | 6 |
| 15615513 | 10.1021/jm0492507 | Rattus norvegicus | 5 |
| 15615513 | 10.1021/jm0492507 | Sphingosine 1-phosphate receptor 1 | 2 |
| 15615513 | 10.1021/jm0492507 | Sphingosine 1-phosphate receptor 3 | 1 |
| 15615513 | 10.1021/jm0492507 | Sphingosine 1-phosphate receptor 4 | 1 |
| 15615513 | 10.1021/jm0492507 | Sphingosine 1-phosphate receptor 5 | 1 |
| 15615513 | 10.1021/jm0492507 | Sphingosine 1-phosphate receptor 2 | 1 |
| 15615513 | 10.1021/jm0492507 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine