Compound Detail
CHEMBL3577963
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Basic Information
| ChEMBL ID | CHEMBL3577963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDAKTDQGVCHONK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
3.51
ALogP
7
HBA
3
HBD
120.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL3562177 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.31 | 1200.0 | 2 |
| Beta-lactamase L1 CHEMBL3326 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of IMP1 (unknown origin) | 35988449 |
| Beta-lactamase | Ki | = | 1200.0 | nM | 5.92 | Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escheri... | 25893049 |
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of VIM2 (unknown origin) | 35988449 |
| Beta-lactamase L1 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of Stenotrophomonas maltophilia L1 preincubated for 30 mins followed ... | 35988449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25893049 | 10.1021/ml500534c | Unchecked | 3 |
| 25893049 | 10.1021/ml500534c | Metallo-beta-lactamase type 2 | 2 |
| 25893049 | 10.1021/ml500534c | Beta-lactamase L1 | 2 |
| 25893049 | 10.1021/ml500534c | Beta-lactamase | 2 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Unchecked | 2 |
| 25893049 | 10.1021/ml500534c | Beta-lactamase IMP-1 | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Beta-lactamase L1 | 1 |
Data from ChEMBL 36 via Core Engine