Compound Detail
CHEMBL4517596
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Basic Information
| ChEMBL ID | CHEMBL4517596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMEFZRCKKZCJRA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
353.8
MW (Da)
4.71
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingomyelin phosphodiesterase CHEMBL2760 | IC50 | 6.44 | 5.745 | 360.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingomyelin phosphodiesterase | IC50 | = | 360.0 | nM | 6.44 | Inhibition of recombinant human acid sphingomyelinase (His62 to Pro628 residues)... | 31944697 |
| Sphingomyelin phosphodiesterase | IC50 | = | 8960.0 | nM | 5.05 | Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomye... | 31944697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31944697 | 10.1021/acs.jmedchem.9b00739 | Sphingomyelin phosphodiesterase | 2 |
| 31944697 | 10.1021/acs.jmedchem.9b00739 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine