Compound Detail
CHEMBL1774588
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Cl.N=C(N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL1774588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZYNKVNLISRZJT-SNYZSRNZSA-N |
| Parent Compound | CHEMBL1789803 |
| Active Moiety | CHEMBL1789803 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
6.53
ALogP
4
HBA
2
HBD
83.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 1 CHEMBL4394 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Sphingosine kinase 2 CHEMBL1075305 | Ki | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 1 | Ki | = | 110.0 | nM | 6.96 | Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cell... | 21495716 |
| Sphingosine kinase 2 | Ki | = | 6000.0 | nM | 5.22 | Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cell... | 21495716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21495716 | 10.1021/jm2001053 | Sphingosine kinase 1 | 1 |
| 21495716 | 10.1021/jm2001053 | Sphingosine kinase 2 | 1 |
| 21495716 | 10.1021/jm2001053 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine