Compound Detail
CHEMBL2059687
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CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
Basic Information
| ChEMBL ID | CHEMBL2059687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBUAFHSXDJDUAE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
6.58
ALogP
6
HBA
1
HBD
75.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 10.0 | 10.0 | 0.1 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | EC50 | 5.6 | 5.6 | 2511.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0017 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 0.1 | nM | 10.0 | Agonist activity against S1P1 receptor by cell based FRET assay | 22500954 |
| Sphingosine 1-phosphate receptor 3 | EC50 | = | 2511.89 | nM | 5.6 | Agonist activity against S1P3 receptor by cell based FRET assay | 22500954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22500954 | 10.1021/jm2016107 | Unchecked | 1 |
| 22500954 | 10.1021/jm2016107 | Sphingosine 1-phosphate receptor 1 | 1 |
| 22500954 | 10.1021/jm2016107 | Sphingosine 1-phosphate receptor 3 | 1 |
| 22500954 | 10.1021/jm2016107 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine