Compound Detail
CHEMBL505422
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COC(=O)CCCCCNC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
Basic Information
| ChEMBL ID | CHEMBL505422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIAVOUPXBIKGEF-SSPCLOMZSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
652.8
MW (Da)
0.33
ALogP
11
HBA
6
HBD
189.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.22
IC50 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL2522 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.02 | 5.68 | 950.0 | 3 |
| Beta-galactosidase CHEMBL2522 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | Ki | = | 600.0 | nM | 6.22 | Inhibition of human lysosomal beta-galactosidase assessed as inhibition of hydro... | 21974950 |
| Unchecked | Ki | = | 950.0 | nM | 6.02 | Inhibition of Agrobacterium sp. beta-galactosidase assessed as inhibition of nit... | 21974950 |
| Unchecked | Ki | = | 950.0 | nM | 6.02 | Inhibition of Agrobacterium sp. beta-glucosidase assessed as inhibition of nitro... | 21974950 |
| Beta-galactosidase | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of human lysosomal beta galactosidase | 18996021 |
| Unchecked | Ki | = | 10000.0 | nM | 5.0 | Inhibition of Agrobacterium sp. beta galactosidase | 18996021 |
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 |
| 18996021 | 10.1016/j.bmc.2008.10.054 | Unchecked | 1 |
| 18996021 | 10.1016/j.bmc.2008.10.054 | Beta-galactosidase | 1 |
| 21974950 | 10.1016/j.bmcl.2011.09.012 | Alpha-galactosidase | 1 |
| 21974950 | 10.1016/j.bmcl.2011.09.012 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine