Compound Detail
CHEMBL137922
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL137922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZYGERCWCIKOGH-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
3.02
ALogP
5
HBA
1
HBD
64.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.22
Ki 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.55 | 6.55 | 283.0 | 1 |
| Beta-glucuronidase CHEMBL2728 | IC50 | 6.22 | 6.22 | 600.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.07 | 5.895 | 860.0 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.55 | 5.55 | 2810.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 283.0 | nM | 6.55 | Competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase by multipla... | 26552899 |
| Beta-glucuronidase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of beta-glucuronidase activity (unknown origin) assessed as p-nitroph... | 24844756 |
| Beta-glucuronidase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of beta-glucuronidase (unknown origin) | 31835168 |
| Beta-glucuronidase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glu... | 31835168 |
| Unchecked | IC50 | = | 860.0 | nM | 6.07 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase for 15 mins by multipla... | 26552899 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of bacterial beta-glucuronidase | 31835168 |
| Adenosine receptor A2a | Ki | = | 2810.0 | nM | 5.55 | Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine... | 32631506 |
| Tubulin | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of bovine tubulin polymerization | 11087572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087572 | 10.1021/jm000151c | KB | 4 |
| 11087572 | 10.1021/jm000151c | Tubulin | 2 |
| 37473690 | 10.1016/j.ejmech.2023.115631 | Nuclear receptor subfamily 1 group I member 3 | 2 |
| 32631506 | 10.1016/j.bmcl.2020.127274 | Adenosine receptor A1 | 2 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 2 |
| 26552899 | 10.1016/j.bmc.2015.10.038 | Unchecked | 2 |
| 11087572 | 10.1021/jm000151c | 1A9 | 2 |
| 11087572 | 10.1021/jm000151c | SK-MEL-2 | 2 |
| 11087572 | 10.1021/jm000151c | MCF7 | 2 |
| 11087572 | 10.1021/jm000151c | PC-3 | 2 |
| 11087572 | 10.1021/jm000151c | HOS | 2 |
| 11087572 | 10.1021/jm000151c | A549 | 2 |
| 11087572 | 10.1021/jm000151c | HCT-8 | 2 |
| 24844756 | 10.1016/j.bmc.2014.04.039 | Beta-glucuronidase | 1 |
| 24844756 | 10.1016/j.bmc.2014.04.039 | PC-3 | 1 |
| 11087572 | 10.1021/jm000151c | U-87 MG | 1 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Unchecked | 1 |
| 32631506 | 10.1016/j.bmcl.2020.127274 | Adenosine receptor A2a | 1 |
| 37473690 | 10.1016/j.ejmech.2023.115631 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine