Compound Detail
CHEMBL3287035
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Basic Information
| ChEMBL ID | CHEMBL3287035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNUMTYLUQASJLS-ZIYITSQESA-N |
| Parent Compound | CHEMBL3304458 |
| Active Moiety | CHEMBL3304458 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
341.5
MW (Da)
3.45
ALogP
3
HBA
5
HBD
102.4
PSA (Ų)
0.13
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of SphK1 (unknown origin) | 24471412 |
| Sphingosine kinase 2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of SphK2 (unknown origin) | 24471412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24471412 | 10.1021/jm4011687 | Sphingosine kinase 1 | 1 |
| 24471412 | 10.1021/jm4011687 | Sphingosine kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine