Compound Detail
CHEMBL3216319
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CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCCCCCCC.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3216319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPYGDXYSDSDCCM-OPUMXUIRSA-N |
| Parent Compound | CHEMBL2021666 |
| Active Moiety | CHEMBL2021666 |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
430.7
MW (Da)
2.86
ALogP
6
HBA
6
HBD
105.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
Ki 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 7.25 | 7.15 | 56.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | Ki | = | 26.0 | nM | 7.58 | Competitive inhibition of human recombinant beta-glucocerebrosidase assessed as ... | 24900357 |
| Lysosomal acid glucosylceramidase | IC50 | = | 56.0 | nM | 7.25 | Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbel... | 24900357 |
| Lysosomal acid glucosylceramidase | IC50 | = | 90.0 | nM | 7.05 | 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 | 10 |
| 24900357 | 10.1021/ml200098j | Unchecked | 3 |
| 24900357 | 10.1021/ml200098j | Ceramide glucosyltransferase | 2 |
| 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