Compound Detail
CHEMBL3289121
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Basic Information
| ChEMBL ID | CHEMBL3289121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VETCOBUEDJYRRY-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
2.99
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.16
Ki 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL2728 | IC50 | 7.16 | 6.4933 | 70.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.24 | 5.98 | 570.0 | 2 |
| Beta-glucuronidase CHEMBL4082 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glu... | 31835168 |
| Unchecked | IC50 | = | 570.0 | nM | 6.24 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase for 15 mins by multipla... | 26552899 |
| Beta-glucuronidase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitroph... | 24844756 |
| Beta-glucuronidase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuro... | 28865280 |
| Beta-glucuronidase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of beta-glucuronidase (unknown origin) | 31835168 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of bacterial beta-glucuronidase | 31835168 |
| Unchecked | Ki | = | 6600.0 | nM | 5.18 | Mixed inhibition of Saccharomyces cerevisiae alpha-glucosidase by multiplate rea... | 26552899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26552899 | 10.1016/j.bmc.2015.10.038 | Unchecked | 2 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 2 |
| 24844756 | 10.1016/j.bmc.2014.04.039 | Beta-glucuronidase | 1 |
| 24844756 | 10.1016/j.bmc.2014.04.039 | PC-3 | 1 |
| 28865280 | 10.1016/j.ejmech.2017.08.052 | Beta-glucuronidase | 1 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine