Compound Detail
CHEMBL437061
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Basic Information
| ChEMBL ID | CHEMBL437061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTUKMQFBFZXVKB-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
227.2
MW (Da)
2.02
ALogP
5
HBA
0
HBD
60.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.4367 | 20000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of beta-lactamase AmpC | 18333608 |
| Unchecked | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of beta-lactamase AmpC in presence of 0.1% Triton X-100 | 18333608 |
| Unchecked | IC50 | = | 65000.0 | nM | 4.19 | Inhibition of malate dehydrogenase | 18333608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18333608 | 10.1021/jm701500e | Unchecked | 6 |
| 18333608 | 10.1021/jm701500e | Cruzipain | 2 |
Data from ChEMBL 36 via Core Engine