Compound Detail
CHEMBL1093429
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1093429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRLWOUXQTIDPEK-DEOSSOPVSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
4.76
ALogP
5
HBA
4
HBD
131.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.62
EC50 1 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.84 | 8.84 | 1.4 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 7.06 | 7.06 | 87.2 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.24 | nM | 9.62 | Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed ... | 20304639 |
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 1.44 | nM | 8.84 | Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed a... | 20304639 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 3.4 | nM | 8.47 | Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor expressed ... | 20304639 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 87.2 | nM | 7.06 | Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor expressed ... | 20304639 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 4500.0 | nM | 5.35 | Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed ... | 20304639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Sphingosine 1-phosphate receptor 1 | 2 |
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Sphingosine 1-phosphate receptor 3 | 2 |
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Unchecked | 2 |
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Sphingosine 1-phosphate receptor 4 | 1 |
| 20304639 | 10.1016/j.bmcl.2010.02.098 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine