Compound Detail
CHEMBL4066078
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Basic Information
| ChEMBL ID | CHEMBL4066078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHKOOINEHDMYOQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
4.57
ALogP
4
HBA
1
HBD
35.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GIM-1 protein CHEMBL4105738 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Beta-lactamase VIM-2 CHEMBL5798 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GIM-1 protein | IC50 | = | 310.0 | nM | 6.51 | Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) ex... | 28445786 |
| Beta-lactamase VIM-2 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 res... | 28445786 |
| Unchecked | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of Klebsiella pneumoniae 6His-tagged NDM1 (G36 to R280 residues) expr... | 28445786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28445786 | 10.1016/j.ejmech.2017.04.035 | Unchecked | 4 |
| 28445786 | 10.1016/j.ejmech.2017.04.035 | Beta-lactamase VIM-2 | 3 |
| 28445786 | 10.1016/j.ejmech.2017.04.035 | GIM-1 protein | 2 |
| 28445786 | 10.1016/j.ejmech.2017.04.035 | Klebsiella pneumoniae | 1 |
| 28445786 | 10.1016/j.ejmech.2017.04.035 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine