Compound Detail
CHEMBL3403631
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Basic Information
| ChEMBL ID | CHEMBL3403631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYVXPPQYQSOILH-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.9
MW (Da)
5.08
ALogP
6
HBA
1
HBD
93.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.4
IC50 2 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 11.0 | 10.32 | 0.0 | 2 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 10.4 | 9.74 | 0.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 973.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 701.24 | nM | Rattus norvegicus |
| F | 39.0 | % | Rattus norvegicus |
| T1/2 | 3.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.01 | nM | 11.0 | Agonist activity at human S1P1 receptor assessed as change in cAMP level by homo... | 25532755 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.04 | nM | 10.4 | Agonist activity at human S1P1 receptor assessed as change in cAMP level by homo... | 25532755 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.23 | nM | 9.64 | Agonist activity at human S1P1 receptor assessed as change in cAMP level by homo... | 25532755 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.83 | nM | 9.08 | Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay | 25532755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25532755 | 10.1016/j.bmcl.2014.11.089 | Sphingosine 1-phosphate receptor 1 | 8 |
| 25532755 | 10.1016/j.bmcl.2014.11.089 | Rattus norvegicus | 4 |
Data from ChEMBL 36 via Core Engine