Compound Detail
CHEMBL2336082
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C/C(=N\OCc1ccc(-c2ccc(F)c(F)c2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2336082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDFHQZVNMYEPEY-MHDJOFBISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
6.16
ALogP
4
HBA
2
HBD
70.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 16.0 | nM | 7.8 | Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 1... | 24900670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900670 | 10.1021/ml300396r | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine