Compound Detail
CHEMBL4068716
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Basic Information
| ChEMBL ID | CHEMBL4068716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTHJLNHVDYJCCB-JYRVWZFOSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
479.8
MW (Da)
3.13
ALogP
6
HBA
1
HBD
55.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.22 | 6.222 | 60.0 | 5 |
| Metallo-beta-lactamase type 2 CHEMBL4295695 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Beta-lactamase VIM-2 CHEMBL5798 | IC50 | 6.3 | 6.3 | 498.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 60.0 | nM | 7.22 | Inhibition of recombinant full-length bacterial His6-tagged VIM2 (27 to 266 resi... | 29655609 |
| Unchecked | IC50 | = | 90.0 | nM | 7.05 | Inhibition of recombinant bacterial IMP1 expressed in Escherichia coli BL21 (DE3... | 29655609 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant full-length bacterial His6-tagged SPM1 (29 to 276 resi... | 29655609 |
| Metallo-beta-lactamase type 2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21... | 29655609 |
| Beta-lactamase VIM-2 | IC50 | = | 498.0 | nM | 6.3 | Inhibition of Pseudomonas aeruginosa metallobeta-lactamase-2 expressed in Escher... | 29328660 |
| Unchecked | IC50 | = | 9440.0 | nM | 5.03 | Inhibition of NDM-1 (unknown origin) | 33862516 |
| Unchecked | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of recombinant bacterial NDM1 expressed in Escherichia coli BL21 (DE3... | 29655609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29655609 | 10.1016/j.bmc.2018.02.043 | Unchecked | 4 |
| 29655609 | 10.1016/j.bmc.2018.02.043 | Metallo-beta-lactamase type 2 | 2 |
| 29328660 | 10.1021/acs.jmedchem.7b01780 | Beta-lactamase VIM-2 | 1 |
| 29655609 | 10.1016/j.bmc.2018.02.043 | Beta-lactamase TEM | 1 |
| 29655609 | 10.1016/j.bmc.2018.02.043 | Beta-lactamase CTX-M | 1 |
| 29655609 | 10.1016/j.bmc.2018.02.043 | Beta-lactamase | 1 |
| 29655609 | 10.1016/j.bmc.2018.02.043 | Beta-lactamase OXA-10 | 1 |
| 33862516 | 10.1016/j.ejmech.2021.113418 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine