Compound Detail
CHEMBL4061789
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Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@H](O)C3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4061789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVMNWMSCOPMWAG-CLJLJLNGSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
3.09
ALogP
6
HBA
2
HBD
87.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 9.77 | 8.84 | 0.2 | 4 |
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 6.33 | 6.33 | 465.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 1 | IC50 | = | 0.17 | nM | 9.77 | Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate as... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 ... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 ... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 6.4 | nM | 8.19 | Inhibition of SPHK1 in human whole-blood using C17-sphingosine as substrate asse... | 28231433 |
| Sphingosine kinase 2 | IC50 | = | 465.0 | nM | 6.33 | Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay | 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