Compound Detail
CHEMBL1795571
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N#Cc1ccc(OP(=O)([O-])CNC(=O)/C(=N\OCCC[n+]2ccccc2)c2cccs2)cc1F
Basic Information
| ChEMBL ID | CHEMBL1795571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMOIBBHNZRVWPC-QLYXXIJNSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
2.56
ALogP
8
HBA
1
HBD
127.7
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL5031 | IC50 | 7.68 | 7.37 | 21.0 | 2 |
| Beta-lactamase CHEMBL2725 | IC50 | 7.06 | 6.915 | 87.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Beta-lactamase CHEMBL1075159 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of Pseudomonas aeruginosa beta lactamase AmpC | 21664132 |
| Beta-lactamase | IC50 | = | 87.0 | nM | 7.06 | Inhibition of Pseudomonas aeruginosa beta lactamase AmpC | 21664132 |
| Beta-lactamase | IC50 | = | 87.0 | nM | 7.06 | Inhibition of Enterobacter cloacae beta lactamase P99 | 21664132 |
| Beta-lactamase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of Enterobacter cloacae beta lactamase P99 | 21664132 |
| Unchecked | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of Pseudomonas aeruginosa beta lactamase TEM-1 | 21664132 |
| Beta-lactamase | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of Acinetobacter baumannii beta lactamase OXA-40 | 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