Compound Detail
CHEMBL1778133
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Basic Information
| ChEMBL ID | CHEMBL1778133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUZASKHMPBJXJP-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
183.2
MW (Da)
1.12
ALogP
4
HBA
1
HBD
30.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 3.63
Kd 1 meas. best 3.84
Ki 1 meas. best 3.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase VIM-2 CHEMBL5798 | Kd | 3.84 | 3.84 | 145000.0 | 1 |
| Beta-lactamase VIM-2 CHEMBL5798 | IC50 | 3.63 | 3.63 | 232000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 3.01 | 3.01 | 970000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase VIM-2 | Kd | = | 145000.0 | nM | 3.84 | Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2... | 26477515 |
| Beta-lactamase VIM-2 | IC50 | = | 232000.0 | nM | 3.63 | Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expre... | 26477515 |
| Unchecked | Ki | = | 970000.0 | nM | 3.01 | Competitive inhibition of metallo-beta-lactamase IMP-1 expressed in Escherichia ... | 21536436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22115595 | 10.1016/j.bmcl.2011.10.116 | Beta-lactamase | 3 |
| 26477515 | 10.1021/acs.jmedchem.5b01289 | Beta-lactamase VIM-2 | 3 |
| 21536436 | 10.1016/j.bmcl.2011.04.027 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine