Compound Detail
CHEMBL4080589
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CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN(C)[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
Basic Information
| ChEMBL ID | CHEMBL4080589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZSYNRUICILULX-OQYVTVKQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.7
MW (Da)
0.75
ALogP
8
HBA
5
HBD
133.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.55 | 8.175 | 2.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | Ki | = | 1.0 | nM | 9.0 | Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) u... | 28600215 |
| Unchecked | Ki | = | 2.8 | nM | 8.55 | Competitive inhibition of Agrobacterium sp. beta-glucosidase using 4-nitrophenyl... | 28600215 |
| Unchecked | Ki | = | 16.0 | nM | 7.8 | Competitive inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitro... | 28600215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28600215 | 10.1016/j.bmcl.2017.05.086 | Unchecked | 4 |
| 28600215 | 10.1016/j.bmcl.2017.05.086 | Beta-galactosidase | 2 |
| 28600215 | 10.1016/j.bmcl.2017.05.086 | Lysosomal acid glucosylceramidase | 1 |
Data from ChEMBL 36 via Core Engine