Compound Detail
CHEMBL3403635
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CN1CCn2c(c(Cl)c3cc(OCc4cc(C#N)cc(OC(F)(F)F)c4)ccc32)C1CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3403635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTMUNOPAKWSHSH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.9
MW (Da)
5.11
ALogP
6
HBA
1
HBD
87.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 1.7 | nM | 8.77 | Agonist activity at human S1P1 receptor assessed as change in cAMP level by homo... | 25532755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25532755 | 10.1016/j.bmcl.2014.11.089 | Sphingosine 1-phosphate receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine