Compound Detail
CHEMBL3980115
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Basic Information
| ChEMBL ID | CHEMBL3980115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPVQONCMKZBGTB-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
1.76
ALogP
9
HBA
1
HBD
79.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.01
EC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL2728 | IC50 | 9.01 | 8.9567 | 1.0 | 3 |
| Beta-glucuronidase CHEMBL2728 | EC50 | 8.47 | 8.46 | 3.4 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 0.984 | nM | 9.01 | Cell-Based Assay: PheG Assay: Two ß-glucuronidase activity assays were employed ... | - |
| Beta-glucuronidase | IC50 | = | 1.17 | nM | 8.93 | Activity Assay: PNPG Assay: Two ß-glucuronidase activity assays were employed to... | - |
| Beta-glucuronidase | IC50 | = | 1.17 | nM | 8.93 | Inhibition of beta-glucuronidase (unknown origin) | 31835168 |
| Beta-glucuronidase | EC50 | = | 3.41 | nM | 8.47 | Cell-Based Assay: PheG Assay: Two ß-glucuronidase activity assays were employed ... | - |
| Beta-glucuronidase | EC50 | = | 3.58 | nM | 8.45 | Activity Assay: PNPG Assay: Two ß-glucuronidase activity assays were employed to... | - |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of bacterial beta-glucuronidase using p-nitrophenyl-beta-D-glucuronid... | 31835168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 1 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine