Compound Detail
CHEMBL355579
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Basic Information
| ChEMBL ID | CHEMBL355579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZRRTMHAEXDSSU-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207171 |
| Active Moiety | CHEMBL1207171 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
308.3
MW (Da)
-0.06
ALogP
6
HBA
1
HBD
113.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 7.7 | 7.3433 | 20.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of beta-lactamase of Citrobacter freundii 1982 (class C) | 9767634 |
| Beta-lactamase | IC50 | = | 28.0 | nM | 7.55 | Inhibition of beta-lactamase of Pseudomonas aeruginosa 18 SH (class C) | 9767634 |
| Beta-lactamase | IC50 | = | 165.0 | nM | 6.78 | Inhibition of beta-lactamase of Escherichia coli TEM-3 (class C) | 9767634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767634 | 10.1021/jm9800245 | Beta-lactamase | 3 |
| 9767634 | 10.1021/jm9800245 | ADMET | 3 |
| 9767634 | 10.1021/jm9800245 | Citrobacter freundii | 1 |
| 9767634 | 10.1021/jm9800245 | Pseudomonas aeruginosa | 1 |
| 9767634 | 10.1021/jm9800245 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine