Compound Detail
CHEMBL181597
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
Basic Information
| ChEMBL ID | CHEMBL181597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMJKTOOFFPXTGY-VXKWHMMOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
5.56
ALogP
2
HBA
3
HBD
69.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Sphingosine 1-phosphate receptor 3 CHEMBL3892 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Sphingosine 1-phosphate receptor 4 CHEMBL3230 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 0.16 | nM | 9.8 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expr... | 15341940 |
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expr... | 15341940 |
| Sphingosine 1-phosphate receptor 3 | IC50 | = | 4.7 | nM | 8.33 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expr... | 15341940 |
| Sphingosine 1-phosphate receptor 4 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expr... | 15341940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Sphingosine 1-phosphate receptor 1 | 1 |
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Sphingosine 1-phosphate receptor 2 | 1 |
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Sphingosine 1-phosphate receptor 3 | 1 |
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Sphingosine 1-phosphate receptor 4 | 1 |
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Sphingosine 1-phosphate receptor 5 | 1 |
| 15341940 | 10.1016/j.bmcl.2004.07.049 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine