Compound Detail
CHEMBL5562205
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Basic Information
| ChEMBL ID | CHEMBL5562205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASWFMIGVWSBZCA-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
0.70
ALogP
8
HBA
4
HBD
165.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.26 | 12.0 | 6 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 7.91 | 7.91 | 12.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11.7 | uM.hr | Rattus norvegicus |
| CL | 3.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 16300.0 | nM | Rattus norvegicus |
| Cmax | 791000.0 | nM | Rattus norvegicus |
| Fu | 0.47 | - | Rattus norvegicus |
| MRT | 1.21 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Inhibition of GST tagged NDM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Metallo-beta-lactamase type 2 | IC50 | = | 12.3 | nM | 7.91 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 24.8 | nM | 7.61 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 25.0 | nM | 7.6 | Inhibition of GST tagged VIM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Inhibition of GST tagged VIM-2 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 164.0 | nM | 6.79 | Inhibition of GST tagged IMP-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 164.0 | nM | 6.79 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38387069 | 10.1021/acs.jmedchem.3c01614 | ADMET | 7 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Unchecked | 4 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Pseudomonas aeruginosa | 3 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Escherichia coli | 1 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Serratia marcescens | 1 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine