Compound Detail
CHEMBL46666
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 | CHEMBL46666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUMOTLVCXKMSQH-BEQMOXJMSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
326.3
MW (Da)
0.70
ALogP
6
HBA
4
HBD
123.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 5.4 | 5.044 | 4000.0 | 5 |
| Chymotrypsin-C CHEMBL2386 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
| Dihydrofolate reductase CHEMBL2575 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentra... | 11931626 |
| Beta-lactamase | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory activity against Amp C beta-Lactamase | 13678405 |
| Beta-lactamase | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory activity against beta-lactamase | 11931626 |
| Beta-lactamase | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentr... | 11931626 |
| Beta-lactamase | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory activity against beta-lactamase in the presence of 500 mMKPi concentr... | 11931626 |
| Chymotrypsin-C | IC50 | = | 55000.0 | nM | 4.26 | Inhibitory activity against chymotrypsinogen | 11931626 |
| Dihydrofolate reductase | IC50 | = | 70000.0 | nM | 4.16 | Inhibitory activity against cloned Dihydrofolate reductase (cDHFR) | 11931626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931626 | 10.1021/jm010533y | Beta-lactamase | 9 |
| 13678405 | 10.1021/jm030266r | Beta-lactamase | 3 |
| 18223646 | 10.1038/nchembio.65 | Eukaryotic peptide chain release factor GTP-binding subunit | 2 |
| 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 | Chymotrypsinogen A | 1 |
| 11931626 | 10.1021/jm010533y | Unchecked | 1 |
| 18223646 | 10.1038/nchembio.65 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine