Compound Detail
CHEMBL1916561
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O=C(O)CCCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
Basic Information
| ChEMBL ID | CHEMBL1916561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVAOSIRKIPIEJD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
513.4
MW (Da)
5.59
ALogP
5
HBA
1
HBD
96.5
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.18 | 8.18 | 6.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 6.6 | nM | 8.18 | Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as in... | 21852130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21852130 | 10.1016/j.bmcl.2011.05.110 | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine