Compound Detail
CHEMBL3348835
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Basic Information
| ChEMBL ID | CHEMBL3348835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPUXORBZRBIOMQ-VWLOTQADSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
4.50
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.37
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 1 CHEMBL4394 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 7.37 | 6.87 | 43.0 | 4 |
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 4.37 | 4.37 | 42600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 1 | Ki | = | 4.3 | nM | 8.37 | Competitive inhibition of C-terminal His6-tagged human recombinant SphK1 express... | 24471412 |
| Sphingosine kinase 1 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate as... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 ... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 142.0 | nM | 6.85 | Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 ... | 28231433 |
| Sphingosine kinase 1 | IC50 | = | 703.0 | nM | 6.15 | Inhibition of SPHK1 in human whole-blood using C17-sphingosine as substrate asse... | 28231433 |
| Sphingosine kinase 2 | IC50 | = | 42600.0 | nM | 4.37 | 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 |
| 24471412 | 10.1021/jm4011687 | Sphingosine kinase 1 | 1 |
| 24471412 | 10.1021/jm4011687 | Unchecked | 1 |
| 28231433 | 10.1021/acs.jmedchem.7b00070 | Sphingosine kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine