Compound Detail
CHEMBL2111804
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Basic Information
| ChEMBL ID | CHEMBL2111804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JISMAMQZHUQTJZ-RCRIAUEHSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
-1.77
ALogP
5
HBA
2
HBD
134.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.27 | 6.08 | 54.0 | 2 |
| Beta-lactamase CHEMBL2725 | IC50 | 5.64 | 5.41 | 2300.0 | 3 |
| Bacillus licheniformis CHEMBL612626 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 54.0 | nM | 7.27 | Compound was tested for inhibition of TEM-3, class A of beta-lactamases. | 8809160 |
| Beta-lactamase | IC50 | = | 2300.0 | nM | 5.64 | Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta... | 8809160 |
| Beta-lactamase | IC50 | = | 4900.0 | nM | 5.31 | Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Be... | 8809160 |
| Beta-lactamase | IC50 | = | 5300.0 | nM | 5.28 | Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lac... | 8809160 |
| Bacillus licheniformis | IC50 | = | 6000.0 | nM | 5.22 | Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of b... | 8809160 |
| Unchecked | IC50 | = | 13000.0 | nM | 4.89 | Compound was tested for inhibition of TEM-1, class A of beta-lactamases. | 8809160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8809160 | 10.1021/jm9601967 | Unchecked | 4 |
| 8809160 | 10.1021/jm9601967 | Beta-lactamase | 3 |
| 8809160 | 10.1021/jm9601967 | Bacillus licheniformis | 1 |
| 8809160 | 10.1021/jm9601967 | Enterobacter cloacae | 1 |
| 8809160 | 10.1021/jm9601967 | Citrobacter freundii | 1 |
| 8809160 | 10.1021/jm9601967 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine