Compound Detail
CHEMBL222758
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O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3ccccc34)C(=O)N12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL222758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICRJCLPRVQCDKT-MBZBDMRWSA-M |
| Parent Compound | CHEMBL1741030 |
| Active Moiety | CHEMBL1741030 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
2.77
ALogP
6
HBA
1
HBD
74.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2725 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Beta-lactamase TEM CHEMBL2065 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL4840 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Enterobacter cloacae AmpC | 15588091 |
| Beta-lactamase TEM | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Escherichia coli TEM1 | 15588091 |
| Metallo-beta-lactamase type 2 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of Bacteroides fragilis CcrA | 15588091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588091 | 10.1021/jm049680x | Escherichia coli | 7 |
| 15588091 | 10.1021/jm049680x | Enterobacter cloacae | 3 |
| 15588091 | 10.1021/jm049680x | Serratia marcescens | 2 |
| 15588091 | 10.1021/jm049680x | Beta-lactamase TEM | 1 |
| 15588091 | 10.1021/jm049680x | Beta-lactamase | 1 |
| 15588091 | 10.1021/jm049680x | Metallo-beta-lactamase type 2 | 1 |
| 15588091 | 10.1021/jm049680x | Klebsiella pneumoniae | 1 |
| 15588091 | 10.1021/jm049680x | Pseudomonas aeruginosa | 1 |
| 15588091 | 10.1021/jm049680x | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine