Compound Detail
CHEMBL5279683
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Basic Information
| ChEMBL ID | CHEMBL5279683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLLPEJMJTQBWDI-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
12
PK Parameters
11
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
0.07
ALogP
7
HBA
3
HBD
147.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 7.55 | 7.55 | 27.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.46 | 6.726 | 35.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9000.04 | ng.hr.mL-1 | Mus musculus |
| AUC | 9113.04 | ng.hr.mL-1 | Mus musculus |
| AUC | 36983.91 | ng.hr.mL-1 | Mus musculus |
| CL | 9.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 13400.0 | nM | Mus musculus |
| Cmax | 69100.0 | nM | Mus musculus |
| Fu | 0.43 | - | Mus musculus |
| Fu | 0.3 | - | Rattus norvegicus |
| Fu | 0.23 | - | Homo sapiens |
| MRT | 5.2 | hr | Mus musculus |
| Tmax | 0.83 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | IC50 | = | 27.9 | nM | 7.55 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 35.0 | nM | 7.46 | Inhibition of GST-tagged bacterial beta-lactamase NMD-1 expressed in Escherichia... | 36475645 |
| Unchecked | IC50 | = | 184.0 | nM | 6.74 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 269.0 | nM | 6.57 | Inhibition of GST-tagged bacterial beta-lactamase VIM-1 expressed in Escherichia... | 36475645 |
| Unchecked | IC50 | = | 369.0 | nM | 6.43 | Inhibition of GST-tagged bacterial beta-lactamase IMP-1 expressed in Escherichia... | 36475645 |
| Unchecked | IC50 | = | 375.0 | nM | 6.43 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36475645 | 10.1021/acs.jmedchem.2c00766 | ADMET | 13 |
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Unchecked | 7 |
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Klebsiella pneumoniae | 5 |
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Cytochrome P450 3A4 | 2 |
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Escherichia coli | 1 |
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Serratia marcescens | 1 |
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Sodium channel protein type 5 subunit alpha | 1 |
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Cytochrome P450 2D6 | 1 |
| 36475645 | 10.1021/acs.jmedchem.2c00766 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine