Compound Detail
CHEMBL2409886
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OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL2409886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBIVMEZMEYVJHE-RTWAWAEBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.93
ALogP
6
HBA
3
HBD
68.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
EC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Sphingosine kinase 1 CHEMBL4394 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-... | 23845219 |
| Sphingosine kinase 1 | EC50 | = | 120.0 | nM | 6.92 | Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation o... | 23845219 |
| Sphingosine kinase 2 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-... | 23845219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23845219 | 10.1016/j.bmcl.2013.06.030 | Sphingosine kinase 1 | 2 |
| 23845219 | 10.1016/j.bmcl.2013.06.030 | Sphingosine kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine