Compound Detail
CHEMBL1795564
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CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
Basic Information
| ChEMBL ID | CHEMBL1795564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWUGNDFPWIALBB-ROTLSHHCSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
3.15
ALogP
9
HBA
3
HBD
163.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 6.47 | 6.31 | 340.0 | 2 |
| Beta-lactamase CHEMBL5031 | IC50 | 5.52 | 5.52 | 3000.0 | 2 |
| Beta-lactamase SHV-5 CHEMBL1075174 | IC50 | 4.82 | 4.71 | 15000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 340.0 | nM | 6.47 | Inhibition of Enterobacter cloacae beta lactamase P99 | 21664132 |
| Beta-lactamase | IC50 | = | 710.0 | nM | 6.15 | Inhibition of Enterobacter cloacae beta lactamase P99 | 21664132 |
| Beta-lactamase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Pseudomonas aeruginosa beta lactamase AmpC | 21664132 |
| Beta-lactamase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Pseudomonas aeruginosa beta lactamase AmpC | 21664132 |
| Beta-lactamase SHV-5 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Klebsiella pneumoniae beta lactamase SHV-5 | 21664132 |
| Beta-lactamase SHV-5 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Klebsiella pneumoniae beta lactamase SHV-5 | 21664132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21664132 | 10.1016/j.bmcl.2011.04.122 | Beta-lactamase | 6 |
| 21664132 | 10.1016/j.bmcl.2011.04.122 | Unchecked | 2 |
| 21664132 | 10.1016/j.bmcl.2011.04.122 | Beta-lactamase SHV-5 | 2 |
Data from ChEMBL 36 via Core Engine