Compound Detail
CHEMBL272130
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CCOC(=O)N1CCc2c(oc3cc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)nn23)C1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL272130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGXZACXOKMJBSZ-DKKQRQGYSA-M |
| Parent Compound | CHEMBL1206422 |
| Active Moiety | CHEMBL1206422 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
1.67
ALogP
8
HBA
1
HBD
117.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.92 | 8.11 | 1.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.2 | nM | 8.92 | Inhibition of TEM1 beta-lactamase | 18061461 |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of AmpC beta-lactamase | 18061461 |
| Unchecked | IC50 | = | 98.0 | nM | 7.01 | Inhibition of Imi1 beta lactamase | 18061461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18061461 | 10.1016/j.bmc.2007.11.006 | Escherichia coli | 11 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Enterobacter cloacae | 4 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Unchecked | 3 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Serratia marcescens | 2 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Pseudomonas aeruginosa | 1 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Stenotrophomonas maltophilia | 1 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine