Compound Detail
CHEMBL3416830
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Basic Information
| ChEMBL ID | CHEMBL3416830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHNUYJZAJHWURD-FERBBOLQSA-N |
| Parent Compound | CHEMBL3086782 |
| Active Moiety | CHEMBL3086782 |
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
369.5
MW (Da)
4.67
ALogP
4
HBA
2
HBD
92.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 2 CHEMBL3023 | Ki | 5.89 | 5.8767 | 1300.0 | 3 |
| Sphingosine kinase 1 CHEMBL4394 | Ki | 4.89 | 4.8567 | 13000.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 2 | Ki | = | 1300.0 | nM | 5.89 | Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiola... | 25643074 |
| Sphingosine kinase 2 | Ki | = | 1300.0 | nM | 5.89 | Inhibition of SphK2 (unknown origin) | 25862200 |
| Sphingosine kinase 2 | Ki | = | 1400.0 | nM | 5.85 | Inhibition of human recombinant SphK2 using sphingosine as substrate incubated f... | 26985306 |
| Sphingosine kinase 1 | Ki | = | 13000.0 | nM | 4.89 | Inhibition of human recombinant SphK1 expressed in Sf9 cells assessed as radiola... | 25643074 |
| Sphingosine kinase 1 | Ki | = | 13300.0 | nM | 4.88 | Inhibition of SphK1 (unknown origin) | 25862200 |
| Sphingosine kinase 1 | Ki | = | 16000.0 | nM | 4.8 | Inhibition of human recombinant SphK1 using sphingosine as substrate incubated f... | 26985306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25862200 | 10.1016/j.bmcl.2015.03.041 | Sphingosine kinase 2 | 3 |
| 25643074 | 10.1021/jm501760d | Sphingosine kinase 1 | 2 |
| 25643074 | 10.1021/jm501760d | Sphingosine kinase 2 | 2 |
| 25862200 | 10.1016/j.bmcl.2015.03.041 | Sphingosine kinase 1 | 2 |
| 26985306 | 10.1021/acsmedchemlett.5b00304 | Sphingosine kinase 1 | 2 |
| 26985306 | 10.1021/acsmedchemlett.5b00304 | Sphingosine kinase 2 | 2 |
| 26985306 | 10.1021/acsmedchemlett.5b00304 | Unchecked | 2 |
| 25643074 | 10.1021/jm501760d | Mus musculus | 1 |
| 25643074 | 10.1021/jm501760d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine