Compound Detail
CHEMBL4104017
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Basic Information
| ChEMBL ID | CHEMBL4104017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQDSPOUZGCEGTF-HXUWFJFHSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
3.58
ALogP
6
HBA
1
HBD
71.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 8.77 | 7.87 | 1.7 | 4 |
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 1 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate as... | 28231433 |
| Sphingosine kinase 2 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 4.5 | nM | 8.35 | Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 ... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 ... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 173.0 | nM | 6.76 | Inhibition of SPHK1 in human whole-blood using C17-sphingosine as substrate asse... | 28231433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28231433 | 10.1021/acs.jmedchem.7b00070 | Sphingosine kinase 1 | 4 |
| 28231433 | 10.1021/acs.jmedchem.7b00070 | Sphingosine kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine