Compound Detail
CHEMBL2164233
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CCCCCCCCCN(CCCCCCCCC)[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
Basic Information
| ChEMBL ID | CHEMBL2164233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSWGVOKCOVUZME-LTHXJSSOSA-N |
| Parent Compound | CHEMBL2219898 |
| Active Moiety | CHEMBL2219898 |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
431.7
MW (Da)
2.98
ALogP
6
HBA
5
HBD
104.4
PSA (Ų)
0.23
QED
0
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.28
Ki 2 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 6.28 | 6.02 | 530.0 | 4 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 6.09 | 6.09 | 820.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | IC50 | = | 530.0 | nM | 6.28 | Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... | 22512696 |
| Lysosomal acid glucosylceramidase | IC50 | = | 530.0 | nM | 6.28 | Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... | 22512696 |
| Lysosomal acid glucosylceramidase | Ki | = | 820.0 | nM | 6.09 | Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-g... | 22512696 |
| Lysosomal acid glucosylceramidase | Ki | = | 820.0 | nM | 6.09 | Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-g... | 22512696 |
| Lysosomal acid glucosylceramidase | IC50 | = | 1720.0 | nM | 5.76 | Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... | 22512696 |
| Lysosomal acid glucosylceramidase | IC50 | = | 1720.0 | nM | 5.76 | Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... | 22512696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22512696 | 10.1021/jm300342q | Lysosomal acid glucosylceramidase | 8 |
| 22512696 | 10.1021/jm300342q | Unchecked | 5 |
| 22512696 | 10.1021/jm300342q | ADMET | 2 |
| 22512696 | 10.1021/jm300342q | Ceramide glucosyltransferase | 2 |
| 22512696 | 10.1021/jm300342q | Alpha-galactosidase | 1 |
| 22512696 | 10.1021/jm300342q | Non-lysosomal glucosylceramidase | 1 |
| 22512696 | 10.1021/jm300342q | Alpha-galactosidase A | 1 |
| 22512696 | 10.1021/jm300342q | Beta-galactosidase | 1 |
| 22512696 | 10.1021/jm300342q | Lysosomal alpha-glucosidase | 1 |
Data from ChEMBL 36 via Core Engine