Compound Detail
CHEMBL4855728
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Basic Information
| ChEMBL ID | CHEMBL4855728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWHGWECHVVVANV-YYDJUVGSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
441.8
MW (Da)
6.79
ALogP
2
HBA
0
HBD
24.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.52 | 6.3 | 300.0 | 2 |
| Class A carbapenemase KPC-2 CHEMBL5437 | Ki | 5.81 | 5.81 | 1550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 300.0 | nM | 6.52 | Inhibition of NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) in... | 33862516 |
| Unchecked | Ki | = | 840.0 | nM | 6.08 | Inhibition of OXA-48 (unknown origin) expressed in Escherichia coli BL21 (DE3) i... | 33862516 |
| Class A carbapenemase KPC-2 | Ki | = | 1550.0 | nM | 5.81 | Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) in... | 33862516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33862516 | 10.1016/j.ejmech.2021.113418 | Unchecked | 4 |
| 33862516 | 10.1016/j.ejmech.2021.113418 | Class A carbapenemase KPC-2 | 2 |
Data from ChEMBL 36 via Core Engine