Compound Detail
CHEMBL2012656
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCCCCCCN1C(=O)N(CCCCCCCCC)[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL2012656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMWMAUABGMKKID-JGQJCFNXSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
3.42
ALogP
5
HBA
4
HBD
104.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Ki 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 5.92 | 5.855 | 1210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | Ki | = | 700.0 | nM | 6.16 | Competitive inhibition of human recombinant beta-glucocerebrosidase assessed as ... | 24900357 |
| Lysosomal acid glucosylceramidase | IC50 | = | 1210.0 | nM | 5.92 | Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbel... | 24900357 |
| Lysosomal acid glucosylceramidase | IC50 | = | 1610.0 | nM | 5.79 | Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbel... | 24900357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900357 | 10.1021/ml200098j | Lysosomal acid glucosylceramidase | 7 |
| 24900357 | 10.1021/ml200098j | Unchecked | 3 |
| 24900357 | 10.1021/ml200098j | Ceramide glucosyltransferase | 1 |
| 24900357 | 10.1021/ml200098j | Beta-galactosidase | 1 |
| 24900357 | 10.1021/ml200098j | Alpha-galactosidase | 1 |
| 24900357 | 10.1021/ml200098j | ADMET | 1 |
Data from ChEMBL 36 via Core Engine