Compound Detail
CHEMBL378119
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O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCS(=O)(=O)C4)C(=O)N12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL378119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPGJCAZRMJTNIN-WBFSQFMTSA-M |
| Parent Compound | CHEMBL1207256 |
| Active Moiety | CHEMBL1207256 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
0.04
ALogP
7
HBA
1
HBD
109.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Beta-lactamase CHEMBL2725 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL4840 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Imipenem-hydrolyzing beta-lactamase CHEMBL4314 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Escherichia coli TEM1 | 16854068 |
| Beta-lactamase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Enterobacter cloacae AmpC | 16854068 |
| Metallo-beta-lactamase type 2 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of Bacteroides fragilis CcrA | 16854068 |
| Imipenem-hydrolyzing beta-lactamase | IC50 | = | 56.0 | nM | 7.25 | Inhibition of Enterobacter cloacae Imi1 | 16854068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854068 | 10.1021/jm060021p | ADMET | 3 |
| 16854068 | 10.1021/jm060021p | Beta-lactamase TEM | 2 |
| 16854068 | 10.1021/jm060021p | Klebsiella aerogenes | 1 |
| 16854068 | 10.1021/jm060021p | Escherichia coli | 1 |
| 16854068 | 10.1021/jm060021p | Serratia marcescens | 1 |
| 16854068 | 10.1021/jm060021p | Pseudomonas aeruginosa | 1 |
| 16854068 | 10.1021/jm060021p | Enterobacter cloacae | 1 |
| 16854068 | 10.1021/jm060021p | Beta-lactamase | 1 |
| 16854068 | 10.1021/jm060021p | Metallo-beta-lactamase type 2 | 1 |
| 16854068 | 10.1021/jm060021p | Imipenem-hydrolyzing beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine