Compound Detail
CHEMBL4066270
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Basic Information
| ChEMBL ID | CHEMBL4066270 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDDPLMRULNJWFB-XMMPIXPASA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
5.27
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.71
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 10.52 | 9.4967 | 0.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 1 | IC50 | = | 0.03 | nM | 10.52 | Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate as... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 ... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 1.5 | nM | 8.82 | 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