Compound Detail
CHEMBL5268806
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NCCNC(=O)C[N+]12CC[N+](Cc3ccc(-c4ccc(C[C@H](C(=O)O)[C@H](Cc5ccccc5)C(=O)O)cc4)cc3)(CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL5268806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFMYEPDUWWLANJ-AALNPIRBSA-P |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
2.78
ALogP
4
HBA
4
HBD
129.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.8 | nM | 8.55 | Inhibition of GST-tagged bacterial beta-lactamase VIM-1 expressed in Escherichia... | 36475645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine