Compound Detail
CHEMBL505898
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Basic Information
| ChEMBL ID | CHEMBL505898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMBUJUMLPKDEOH-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
260.2
MW (Da)
1.77
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.77
Ki 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.77 | 4.765 | 17100.0 | 2 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.2 | 4.2 | 62800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 17100.0 | nM | 4.77 | Inhibition of yeast alpha glucosidase in phosphate buffer after 0.5 hrs by spect... | 18632275 |
| Unchecked | IC50 | = | 17200.0 | nM | 4.76 | Inhibition of yeast alpha-glucosidase using PNP glycoside as substrate after 30 ... | 21708415 |
| Alpha glucosidase | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate incubat... | 30282319 |
| Unchecked | Ki | = | 62800.0 | nM | 4.2 | Non competitive inhibition of yeast alpha-glucosidase using PNP glycoside as sub... | 21708415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28122182 | 10.1021/acs.jmedchem.6b01403 | Staphylococcus aureus | 5 |
| 21708415 | 10.1016/j.ejmech.2011.06.003 | Unchecked | 3 |
| 18632275 | 10.1016/j.bmc.2008.06.043 | Unchecked | 2 |
| 28122182 | 10.1021/acs.jmedchem.6b01403 | Lipid bilayer | 2 |
| 27466696 | 10.1021/acs.jnatprod.6b00417 | Molecular identity unknown | 1 |
| 28416134 | 10.1016/j.bmcl.2017.04.017 | Staphylococcus aureus | 1 |
| 28416134 | 10.1016/j.bmcl.2017.04.017 | Bacillus subtilis | 1 |
| 28416134 | 10.1016/j.bmcl.2017.04.017 | Klebsiella pneumoniae | 1 |
| 28416134 | 10.1016/j.bmcl.2017.04.017 | Escherichia coli | 1 |
| 28122182 | 10.1021/acs.jmedchem.6b01403 | Bacillus cereus | 1 |
| 30282319 | 10.1016/j.ejmech.2018.07.073 | Alpha glucosidase | 1 |
Data from ChEMBL 36 via Core Engine