Compound Detail
CHEMBL4753698
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Basic Information
| ChEMBL ID | CHEMBL4753698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIJIKXQAJBMNIR-JBUOLDKXSA-M |
| Parent Compound | CHEMBL4802858 |
| Active Moiety | CHEMBL4802858 |
1
Targets
6
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
240.2
MW (Da)
-0.08
ALogP
4
HBA
1
HBD
87.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 7.9133 | 1.0 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 412.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.93 | - | Mus musculus |
| Fu | 0.93 | - | Rattus norvegicus |
| Fu | 0.93 | - | Canis lupus familiaris |
| Fu | 0.93 | - | Homo sapiens |
| T1/2 | 0.64 | hr | Rattus norvegicus |
| Vd | 2.2 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of beta lactamase TEM-1 in Enterobacter cloacae assessed as decrease ... | 33306385 |
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of beta lactamase CTXM-15 in Enterobacter cloacae assessed as decreas... | 33306385 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of beta lactamase AmpC in Enterobacter cloacae assessed as decrease i... | 33306385 |
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of beta lactamase KPC-2 in Enterobacter cloacae assessed as decrease ... | 33306385 |
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of bacteria beta lactamase OXA-23 assessed as decrease in enzyme acti... | 33306385 |
| Unchecked | IC50 | = | 175.0 | nM | 6.76 | Inhibition of beta lactamase OXA-48 in Enterobacter cloacae assessed as decrease... | 33306385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33306385 | 10.1021/acs.jmedchem.0c01535 | ADMET | 18 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Unchecked | 18 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Klebsiella pneumoniae | 8 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Enterobacter cloacae | 2 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Acinetobacter baumannii | 2 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Cytochrome P450 1A2 | 1 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Cytochrome P450 2C9 | 1 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Cytochrome P450 2C19 | 1 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Cytochrome P450 2D6 | 1 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Cytochrome P450 3A4 | 1 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | HepG2 | 1 |
| 33306385 | 10.1021/acs.jmedchem.0c01535 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine