Compound Detail
CHEMBL4083640
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Basic Information
| ChEMBL ID | CHEMBL4083640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRYKFHDMYZDMRX-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
313.2
MW (Da)
4.79
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.4 | 6.59 | 40.0 | 3 |
| Beta-lactamase TEM CHEMBL2364670 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Beta-lactamase OXA-10 CHEMBL5482 | IC50 | 4.43 | 4.43 | 37300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant bacterial VIM-2 expressed in Escherichia coli BL21 (DE... | 29271657 |
| Unchecked | IC50 | = | 370.0 | nM | 6.43 | Inhibition of recombinant bacterial IMP-1 expressed in Escherichia coli BL21 (DE... | 29271657 |
| Unchecked | IC50 | = | 1160.0 | nM | 5.94 | Inhibition of recombinant bacterial NDM-1 expressed in Escherichia coli BL21 (DE... | 29271657 |
| Beta-lactamase TEM | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of recombinant N-terminal His-tagged bacterial Escherichia coli TEM-1... | 29271657 |
| Beta-lactamase OXA-10 | IC50 | = | 37300.0 | nM | 4.43 | Inhibition of recombinant Pseudomonas aeruginosa OXA-10 expressed in Escherichia... | 29271657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29271657 | 10.1021/acs.jmedchem.7b01728 | Unchecked | 5 |
| 29271657 | 10.1021/acs.jmedchem.7b01728 | Beta-lactamase TEM | 1 |
| 29271657 | 10.1021/acs.jmedchem.7b01728 | Beta-lactamase OXA-10 | 1 |
Data from ChEMBL 36 via Core Engine