Compound Detail
CHEMBL1272018
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CN(C)c1cccc2c(S(=O)(=O)NCCCC/N=C3\SC[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N34)cccc12
Basic Information
| ChEMBL ID | CHEMBL1272018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSYZNUBEFOENOW-QYNOWHJTSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
0.15
ALogP
9
HBA
5
HBD
145.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.68
Kd 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.68 | 6.56 | 210.0 | 2 |
| Glucosylceramidase CHEMBL1275219 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 200.0 | nM | 6.7 | Binding affinity to almond beta-glucosidase by FRET assay | 20889348 |
| Unchecked | Ki | = | 210.0 | nM | 6.68 | Inhibition of Penicillium decumbens naringinase after 10 to 30 mins | 20889348 |
| Unchecked | Ki | = | 360.0 | nM | 6.44 | Inhibition of almond beta-glucosidase at pH 7.3 after 10 to 30 mins | 20889348 |
| Glucosylceramidase | Ki | = | 29000.0 | nM | 4.54 | 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 | 6 |
| 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