Compound Detail
CHEMBL4456309
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Basic Information
| ChEMBL ID | CHEMBL4456309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQBVBVYYHUDOMV-XMMPIXPASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
4.94
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Sphingosine kinase 1 CHEMBL4394 | 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 2 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of recombinant human full-length N-terminal His-tagged SK2 expressed ... | 30889352 |
| Sphingosine kinase 1 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sp... | 30889352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30889352 | 10.1021/acs.jmedchem.9b00162 | Sphingosine kinase 1 | 1 |
| 30889352 | 10.1021/acs.jmedchem.9b00162 | Sphingosine kinase 2 | 1 |
| 30889352 | 10.1021/acs.jmedchem.9b00162 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine