Compound Detail
CHEMBL2409847
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Basic Information
| ChEMBL ID | CHEMBL2409847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIMGKTHOXDOTSY-MOPGFXCFSA-N |
3
Targets
4
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
478.4
MW (Da)
5.22
ALogP
6
HBA
3
HBD
68.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
EC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sphingosine kinase 1 CHEMBL2401605 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Sphingosine kinase 1 CHEMBL4394 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.02 | - | Homo sapiens |
| Fu | 0.01 | - | Rattus norvegicus |
| MRT | 14.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-... | 23845219 |
| Sphingosine kinase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of mouse SphK1 | 23845219 |
| Sphingosine kinase 2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-... | 23845219 |
| Sphingosine kinase 1 | EC50 | = | 360.0 | nM | 6.44 | Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation o... | 23845219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23845219 | 10.1016/j.bmcl.2013.06.030 | Rattus norvegicus | 3 |
| 23845219 | 10.1016/j.bmcl.2013.06.030 | Sphingosine kinase 1 | 3 |
| 23845219 | 10.1016/j.bmcl.2013.06.030 | Sphingosine kinase 2 | 2 |
| 23845219 | 10.1016/j.bmcl.2013.06.030 | Plasma | 2 |
| 23845219 | 10.1016/j.bmcl.2013.06.030 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine