Compound Detail
CHEMBL5565123
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5565123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLFUPIPMVYHNSD-ZKCHVHJHSA-N |
2
Targets
6
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
1.52
ALogP
6
HBA
3
HBD
140.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.18 | 8.204 | 0.7 | 5 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 7.87 | 7.87 | 13.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5.0 | uM.hr | Rattus norvegicus |
| AUC | 16.7 | uM.hr | Canis lupus familiaris |
| CL | 8.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 12700.0 | nM | Rattus norvegicus |
| Cmax | 15000.0 | nM | Canis lupus familiaris |
| Fu | 0.78 | - | Rattus norvegicus |
| Fu | 0.76 | - | Canis lupus familiaris |
| MRT | 0.87 | hr | Rattus norvegicus |
| MRT | 2.03 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.659 | nM | 9.18 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 0.7 | nM | 9.15 | Inhibition of GST tagged VIM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 13.5 | nM | 7.87 | Inhibition of GST tagged NDM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Metallo-beta-lactamase type 2 | IC50 | = | 13.5 | nM | 7.87 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 39.4 | nM | 7.41 | Inhibition of GST tagged IMP-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 39.4 | nM | 7.41 | 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 | 13 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Unchecked | 3 |
| 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