Compound Detail
CHEMBL3814580
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Basic Information
| ChEMBL ID | CHEMBL3814580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQWRMGCIBIDVPX-FERBBOLQSA-N |
| Parent Compound | CHEMBL3815243 |
| Active Moiety | CHEMBL3815243 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.10
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 2 CHEMBL3023 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Sphingosine kinase 1 CHEMBL4394 | Ki | 8.14 | 8.14 | 7.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 2 | Ki | = | 0.98 | nM | 9.01 | Inhibition of recombinant human Sphk2 expressed in baculovirus infected Sf9 inse... | 33445156 |
| Sphingosine kinase 1 | Ki | = | 7.2 | nM | 8.14 | Inhibition of recombinant human Sphk1 expressed in baculovirus infected Sf9 inse... | 33445156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33445156 | 10.1016/j.ejmech.2020.113121 | Sphingosine kinase 1 | 2 |
| 33445156 | 10.1016/j.ejmech.2020.113121 | Sphingosine kinase 2 | 2 |
| 26985306 | 10.1021/acsmedchemlett.5b00304 | Sphingosine kinase 1 | 1 |
| 26985306 | 10.1021/acsmedchemlett.5b00304 | Sphingosine kinase 2 | 1 |
| 33445156 | 10.1016/j.ejmech.2020.113121 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine