Compound Detail
CHEMBL5281819
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CCCCCCCCOc1ccc2cc(-c3noc([C@@H]4[C@@H](O)CCN4C(=N)N)n3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL5281819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBIOQXBDQQFDRE-VXKWHMMOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.63
ALogP
6
HBA
3
HBD
121.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 2 CHEMBL1075305 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Sphingosine kinase 1 CHEMBL2401605 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 2 | Ki | = | 1000.0 | nM | 6.0 | Inhibition of recombinant mouse SphK2 expressed in baculovirus infected Sf9 cell... | 33454547 |
| Sphingosine kinase 1 | Ki | = | 20000.0 | nM | 4.7 | Inhibition of recombinant mouse SphK1 expressed in baculovirus infected Sf9 cell... | 33454547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33454547 | 10.1016/j.ejmech.2021.113164 | Sphingosine kinase 1 | 1 |
| 33454547 | 10.1016/j.ejmech.2021.113164 | Sphingosine kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine