Compound Detail
CHEMBL205982
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CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
Basic Information
| ChEMBL ID | CHEMBL205982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGRFZJIZQMHGFV-AWAHEQQVSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
0.50
ALogP
8
HBA
5
HBD
133.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.68 | 6.68 | 210.0 | 2 |
| Beta-galactosidase CHEMBL4603 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Beta-galactosidase CHEMBL2522 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Beta-galactosidase CHEMBL3484 | Ki | 6.02 | 6.02 | 950.0 | 1 |
| Alpha-galactosidase CHEMBL5217 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 210.0 | nM | 6.68 | Inhibition of Agrobacterium sp. beta-galactosidase assessed as inhibition of nit... | 21974950 |
| Unchecked | Ki | = | 210.0 | nM | 6.68 | Inhibition of Agrobacterium sp. beta-glucosidase assessed as inhibition of nitro... | 21974950 |
| Beta-galactosidase | Ki | = | 220.0 | nM | 6.66 | Inhibition of Escherichia coli beta-galactosidase assessed as inhibition of nitr... | 21974950 |
| Beta-galactosidase | Ki | = | 300.0 | nM | 6.52 | Inhibition of human lysosomal beta-galactosidase assessed as inhibition of hydro... | 21974950 |
| Beta-galactosidase | Ki | = | 950.0 | nM | 6.02 | Inhibition of Agrobacterium sp. beta-galactosidase | 16481162 |
| Alpha-galactosidase | Ki | = | 1500.0 | nM | 5.82 | Inhibition of green coffee bean alpha-galactosidase assessed as inhibition of ni... | 21974950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21974950 | 10.1016/j.bmcl.2011.09.012 | Unchecked | 3 |
| 21974950 | 10.1016/j.bmcl.2011.09.012 | Beta-galactosidase | 2 |
| 16481162 | 10.1016/j.bmcl.2006.01.095 | Beta-galactosidase | 1 |
| 21974950 | 10.1016/j.bmcl.2011.09.012 | Alpha-galactosidase | 1 |
Data from ChEMBL 36 via Core Engine