Compound Detail
CHEMBL4068259
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Basic Information
| ChEMBL ID | CHEMBL4068259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXWFQAQXUDVIOS-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
258.2
MW (Da)
1.73
ALogP
4
HBA
3
HBD
113.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.1 | 6.9 | 80.0 | 3 |
| Beta-lactamase VIM-2 CHEMBL5798 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL4105964 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Inhibition of bacterial MBP-fused NDM1 expressed in Escherichia coli BL21(DE3) a... | 28809565 |
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Inhibition of NDM-1 (unknown origin) | 34391033 |
| Beta-lactamase VIM-2 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of Pseudomonas aeruginosa VIM2 expressed in Escherichia coli BL21(DE3... | 28809565 |
| Metallo-beta-lactamase type 2 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of Serratia marcescens IMP1 expressed in Escherichia coli BL21(DE3) u... | 28809565 |
| Unchecked | IC50 | = | 320.0 | nM | 6.5 | Inhibition of bacterial MBP-fused NDM1 expressed in Escherichia coli BL21(DE3) a... | 28809565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28809565 | 10.1021/acs.jmedchem.7b00407 | Unchecked | 23 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | Metallo-beta-lactamase type 2 | 9 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | Klebsiella pneumoniae | 8 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | Escherichia coli | 8 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | HEK293 | 2 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | No relevant target | 2 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | Carbonic anhydrase 2 | 2 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | Histone deacetylase 6 | 2 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | Histone deacetylase 1 | 2 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | Macrophage metalloelastase | 2 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | 72 kDa type IV collagenase | 2 |
| 28809565 | 10.1021/acs.jmedchem.7b00407 | Beta-lactamase VIM-2 | 1 |
| 34391033 | 10.1016/j.ejmech.2021.113747 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine