Compound Detail
CHEMBL3289117
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Basic Information
| ChEMBL ID | CHEMBL3289117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQZGOTKVGJAWAS-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
254.2
MW (Da)
2.00
ALogP
4
HBA
3
HBD
86.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.82
Ki 1 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.095 | 1500.0 | 2 |
| Beta-glucuronidase CHEMBL2728 | IC50 | 5.68 | 5.68 | 2100.0 | 2 |
| Thymidine phosphorylase CHEMBL3726 | IC50 | 4.37 | 4.37 | 42900.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.28 | 4.28 | 52330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase for 15 mins by multipla... | 26552899 |
| Beta-glucuronidase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitroph... | 24844756 |
| Beta-glucuronidase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glu... | 31835168 |
| Thymidine phosphorylase | IC50 | = | 42900.0 | nM | 4.37 | Inhibition of recombinant Escherichia coli thymidine phosphorylase using thymidi... | 27112448 |
| Unchecked | IC50 | = | 42900.0 | nM | 4.37 | Inhibition of Escherichia coli thymidine phosphorylase expressed in Escherichia ... | 27783978 |
| Unchecked | Ki | = | 52330.0 | nM | 4.28 | Non-competitive inhibition of Escherichia coli thymidine phosphorylase expressed... | 27783978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27783978 | 10.1016/j.ejmech.2016.10.032 | Unchecked | 2 |
| 24844756 | 10.1016/j.bmc.2014.04.039 | Beta-glucuronidase | 1 |
| 24844756 | 10.1016/j.bmc.2014.04.039 | PC-3 | 1 |
| 26552899 | 10.1016/j.bmc.2015.10.038 | Unchecked | 1 |
| 27112448 | 10.1016/j.bmc.2016.03.031 | Thymidine phosphorylase | 1 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 1 |
Data from ChEMBL 36 via Core Engine