Compound Detail
CHEMBL4090361
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Basic Information
| ChEMBL ID | CHEMBL4090361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJGFBPTTYOTAQL-XMMPIXPASA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.20
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 9.52 | 8.228 | 0.3 | 5 |
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 1 | IC50 | = | 0.3 | nM | 9.52 | 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 | = | 2.4 | nM | 8.62 | Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 ... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of SPHK1 in human whole-blood using C17-sphingosine as substrate asse... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 144.0 | nM | 6.84 | Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sp... | 30889352 |
| Sphingosine kinase 2 | IC50 | = | 164.0 | nM | 6.79 | 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 |
| 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