Compound Detail
CHEMBL5558856
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Basic Information
| ChEMBL ID | CHEMBL5558856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBMBRJNMRZPMFY-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
1.41
ALogP
7
HBA
4
HBD
138.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.15 | 7.868 | 7.0 | 5 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 45000.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.0 | nM | 8.15 | Inhibition of GST tagged VIM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 7.66 | nM | 8.12 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 10.7 | nM | 7.97 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of GST tagged NDM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 26.0 | nM | 7.58 | Inhibition of GST tagged IMP-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 29.7 | nM | 7.53 | 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 | 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 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine