Compound Detail
CHEMBL4790849
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Basic Information
| ChEMBL ID | CHEMBL4790849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUVJKPXAJVVXFT-ARLHGKGLSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
2.24
ALogP
3
HBA
2
HBD
57.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 5.81 | 700.0 | 5 |
| BlaVIM-1 CHEMBL1255155 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Competitive inhibition of recombinant bacterial His6-tagged TEV protease site li... | 29894943 |
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Inhibition of Escherichia coli NDM-1 using fluorocillin as substrate incubated f... | 35188771 |
| Metallo-beta-lactamase type 2 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of NDM1 (unknown origin) by differential scanning fluorimetry | 35988449 |
| BlaVIM-1 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated f... | 35188771 |
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of IMP7 (unknown origin) by differential scanning fluorimetry | 35988449 |
| Unchecked | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of Escherichia coli IMP-7 using fluorocillin as substrate incubated f... | 35188771 |
| Unchecked | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of VIM1 (unknown origin) by differential scanning fluorimetry | 35988449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35188771 | 10.1021/acs.jmedchem.1c01755 | Unchecked | 2 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Unchecked | 2 |
| 29894943 | 10.1016/j.ejmech.2018.06.007 | Unchecked | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | BlaVIM-1 | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | No relevant target | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Metallo-beta-lactamase type 2 | 1 |
Data from ChEMBL 36 via Core Engine