Compound Detail
CHEMBL1272019
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CCN(CC)c1ccc2cc(S(=O)(=O)NCCCC/N=C3\SC[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N34)c(=O)oc2c1
Basic Information
| ChEMBL ID | CHEMBL1272019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDLJBLFXOCXLIX-XOMVQKQISA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
-0.11
ALogP
11
HBA
5
HBD
176.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.14 | 6.15 | 72.0 | 3 |
| Uncharacterized protein CHEMBL2176863 | Ki | 4.55 | 4.55 | 28200.0 | 1 |
| Glucosylceramidase CHEMBL1275219 | Ki | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 72.0 | nM | 7.14 | Inhibition of Penicillium decumbens naringinase after 10 to 30 mins | 20889348 |
| Unchecked | Ki | = | 450.0 | nM | 6.35 | Inhibition of almond beta-glucosidase at pH 7.3 after 10 to 30 mins | 20889348 |
| Unchecked | Ki | = | 11000.0 | nM | 4.96 | Inhibition of Helix pomatia beta-mannosidase after 10 to 30 mins | 20889348 |
| Uncharacterized protein | Ki | = | 28200.0 | nM | 4.55 | Inhibition of pig kidney trehalase after 10 to 30 mins | 20889348 |
| Glucosylceramidase | Ki | = | 32000.0 | nM | 4.5 | Inhibition of bovine liver beta-glucosidase after 10 to 30 mins | 20889348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20889348 | 10.1016/j.bmc.2010.09.003 | Unchecked | 5 |
| 20889348 | 10.1016/j.bmc.2010.09.003 | Oligo-1,6-glucosidase IMA1 | 2 |
| 20889348 | 10.1016/j.bmc.2010.09.003 | Glucosylceramidase | 1 |
| 20889348 | 10.1016/j.bmc.2010.09.003 | Uncharacterized protein | 1 |
| 20889348 | 10.1016/j.bmc.2010.09.003 | Alpha-galactosidase | 1 |
Data from ChEMBL 36 via Core Engine