Compound Detail
CHEMBL5275998
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Basic Information
| ChEMBL ID | CHEMBL5275998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHXCOSOMEQMKRN-AHKZPQOWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
437.7
MW (Da)
6.59
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
22
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Ki 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingolipid delta(4)-desaturase DES1 CHEMBL5291552 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Sphingolipid delta(4)-desaturase DES1 CHEMBL2021749 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Sphingolipid delta(4)-desaturase DES1 CHEMBL2021749 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingolipid delta(4)-desaturase DES1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of rat liver microsome DES1 using N-octanoylsphinganine as substrate ... | 33395289 |
| Sphingolipid delta(4)-desaturase DES1 | Ki | = | 22.0 | nM | 7.66 | Binding affinity to DES1 in human HGC-27 cell lysates assessed as inhibition con... | 33395289 |
| Sphingolipid delta(4)-desaturase DES1 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of DES1 in human HGC-27 cell lysates | 33395289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33395289 | 10.1021/acs.jmedchem.0c01664 | Sphingolipid delta(4)-desaturase DES1 | 3 |
Data from ChEMBL 36 via Core Engine