Compound Detail
CHEMBL130187
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NC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL130187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEMMQHBRKQQYBB-UXQCFNEQSA-M |
| Parent Compound | CHEMBL1205660 |
| Active Moiety | CHEMBL1205660 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
-0.20
ALogP
5
HBA
4
HBD
162.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL5031 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 4.0 | 4.0 | 100000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 48.0 | nM | 7.32 | Inhibition of Pseudomonas aeruginosa 18SH Beta-lactamase. | 9767633 |
| Beta-lactamase | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase | 9767633 |
| Beta-lactamase | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase | 9767633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767633 | 10.1021/jm980023c | Beta-lactamase | 3 |
| 9767633 | 10.1021/jm980023c | Citrobacter freundii | 1 |
| 9767633 | 10.1021/jm980023c | Pseudomonas aeruginosa | 1 |
| 9767633 | 10.1021/jm980023c | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine