Compound Detail
CHEMBL124507
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CON(C)C(=O)/C=C\[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL124507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXPBGVWJRLIBJI-MMMCDXMYSA-M |
| Parent Compound | CHEMBL1205636 |
| Active Moiety | CHEMBL1205636 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
332.3
MW (Da)
-1.24
ALogP
6
HBA
1
HBD
121.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.75 | 5.835 | 180.0 | 2 |
| Beta-lactamase CHEMBL2725 | IC50 | 5.6 | 4.9933 | 2500.0 | 3 |
| Bacillus licheniformis CHEMBL612626 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 180.0 | nM | 6.75 | Compound was tested for inhibition of TEM-3, class A of beta-lactamases. | 8809160 |
| Beta-lactamase | IC50 | = | 2500.0 | nM | 5.6 | Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta... | 8809160 |
| Bacillus licheniformis | IC50 | = | 4400.0 | nM | 5.36 | Compound was tested for inhibition of Bacillus licheniformis 749/C, class A of b... | 8809160 |
| Beta-lactamase | IC50 | = | 5800.0 | nM | 5.24 | Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Be... | 8809160 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Compound was tested for inhibition of TEM-1, class A of beta-lactamases. | 8809160 |
| Beta-lactamase | IC50 | = | 72000.0 | nM | 4.14 | Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lac... | 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