Compound Detail
CHEMBL584206
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Basic Information
| ChEMBL ID | CHEMBL584206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRWAYILOZNNHJE-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.2
MW (Da)
1.03
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.39
Ki 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.85 | 5.85 | 1410.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.39 | 5.265 | 4100.0 | 2 |
| Beta-lactamase VIM-2 CHEMBL5798 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1410.0 | nM | 5.85 | Inhibition of VIM2 using nitrocefin as substrate by rapid dilution method | 19553129 |
| Unchecked | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of VIM2 using CCF2 as substrate after 15 mins by FRET assay | 19553129 |
| Unchecked | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of VIM2 using nitrocefin as substrate after 15 mins by microtiter pla... | 19553129 |
| Beta-lactamase VIM-2 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence... | 32631568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19553129 | 10.1016/j.bmc.2009.05.070 | Unchecked | 12 |
| 19553129 | 10.1016/j.bmc.2009.05.070 | Escherichia coli | 2 |
| 32631568 | 10.1016/j.bmc.2020.115598 | Beta-lactamase VIM-2 | 2 |
| 32631568 | 10.1016/j.bmc.2020.115598 | GIM-1 protein | 2 |
| 32631568 | 10.1016/j.bmc.2020.115598 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine