Compound Detail
CHEMBL4128976
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Basic Information
| ChEMBL ID | CHEMBL4128976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPKUKRHCUZNVLE-LCYFTJDESA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
2.47
ALogP
6
HBA
1
HBD
55.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.52 | 5.405 | 300.0 | 4 |
| Metallo-beta-lactamase type 2 CHEMBL4295695 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant full-length bacterial His6-tagged SPM1 (29 to 276 resi... | 29655609 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of recombinant bacterial IMP1 expressed in Escherichia coli BL21 (DE3... | 29655609 |
| Metallo-beta-lactamase type 2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21... | 29655609 |
| Unchecked | IC50 | = | 32800.0 | nM | 4.48 | Inhibition of recombinant bacterial NDM1 expressed in Escherichia coli BL21 (DE3... | 29655609 |
| Unchecked | IC50 | = | 39500.0 | nM | 4.4 | Inhibition of recombinant full-length bacterial His6-tagged VIM2 (27 to 266 resi... | 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 | 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 |
Data from ChEMBL 36 via Core Engine