Compound Detail
CHEMBL566068
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Basic Information
| ChEMBL ID | CHEMBL566068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANMVQJHGOQOZLG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
229.1
MW (Da)
3.09
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
EC50 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein RecA CHEMBL1741171 | EC50 | 6.07 | 6.07 | 852.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein RecA | EC50 | = | 852.0 | nM | 6.07 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Cruzipain | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorim... | 19908840 |
| Unchecked | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of Beta-lactamase AmpC by quantitative high throughput screening | 19908840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19908840 | 10.1021/jm901070c | Cruzipain | 2 |
| 19908840 | 10.1021/jm901070c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine