Compound Detail
CHEMBL3112752
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N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3112752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXMHTFQRTLBDOP-AGIUHOORSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
-0.42
ALogP
7
HBA
4
HBD
179.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.52 | 7.48 | 3.0 | 3 |
| Beta-lactamase CHEMBL1075159 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition of beta-lactamase KPC-2 in Klebsiella pneumoniae assessed as inhibiti... | 24433862 |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of beta-lactamase AmpC in Pseudomonas aeruginosa assessed as inhibiti... | 24433862 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of beta-lactamase AmpC in Acinetobacter baumannii assessed as inhibit... | 24433862 |
| Beta-lactamase | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibi... | 24433862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24433862 | 10.1016/j.bmcl.2013.12.101 | Unchecked | 6 |
| 24433862 | 10.1016/j.bmcl.2013.12.101 | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine