Compound Detail
CHEMBL3358918
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O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(CC4CCCCC4)c(C(F)(F)F)c3)cc21
Basic Information
| ChEMBL ID | CHEMBL3358918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKJRFLUNQGZFRN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
7.39
ALogP
2
HBA
2
HBD
62.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.34 | 8.34 | 4.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 4.58 | nM | 8.34 | Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... | 25516790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25516790 | 10.1021/ml500389m | Sphingosine 1-phosphate receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine