Compound Detail
CHEMBL34034
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Basic Information
| ChEMBL ID | CHEMBL34034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFUKFZXSGYDXIF-UHFFFAOYSA-N |
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
4.24
ALogP
5
HBA
3
HBD
65.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 5.52 | 4.9425 | 3000.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Malate dehydrogenase CHEMBL4255 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Chymotrypsin-C CHEMBL2386 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Chymotrypsinogen B CHEMBL4796 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentra... | 11931626 |
| Beta-lactamase | IC50 | = | 18000.0 | nM | 4.75 | Inhibitory activity against Amp C beta-Lactamase | 13678405 |
| Unchecked | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of beta-lactamase from Escherichia coli | 12672248 |
| Beta-lactamase | IC50 | = | 18000.0 | nM | 4.75 | Inhibitory activity against beta-lactamase | 11931626 |
| Beta-lactamase | IC50 | = | 18000.0 | nM | 4.75 | Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentr... | 11931626 |
| Malate dehydrogenase | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus | 12672248 |
| Chymotrypsinogen B | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against Chymotrypsinogen from Thermus flavus | 12672248 |
| Chymotrypsin-C | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against chymotrypsinogen | 11931626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931626 | 10.1021/jm010533y | Beta-lactamase | 6 |
| 13678405 | 10.1021/jm030266r | Beta-lactamase | 3 |
| 12672248 | 10.1021/jm020427b | Unchecked | 1 |
| 12672248 | 10.1021/jm020427b | Chymotrypsinogen B | 1 |
| 12672248 | 10.1021/jm020427b | Malate dehydrogenase | 1 |
| 11931626 | 10.1021/jm010533y | Chymotrypsin-C | 1 |
| 11931626 | 10.1021/jm010533y | Dihydrofolate reductase | 1 |
| 11931626 | 10.1021/jm010533y | Beta-galactosidase | 1 |
| 11931626 | 10.1021/jm010533y | Unchecked | 1 |
| 10893304 | 10.1021/jm000017s | DNA gyrase | 1 |
Data from ChEMBL 36 via Core Engine