Compound Detail
CHEMBL61559
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Basic Information
| ChEMBL ID | CHEMBL61559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTBFXTDVGVUEJQ-KPKJPENVSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
3.67
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.33
EC50 2 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta Lactamase CHEMBL1293246 | IC50 | 5.33 | 5.33 | 4712.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.2 | 5.1 | 6310.0 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.15 | 5.15 | 7149.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.26 | 4.21 | 55300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta Lactamase | IC50 | = | 4712.0 | nM | 5.33 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Unchecked | EC50 | = | 6310.0 | nM | 5.2 | PUBCHEM_BIOASSAY: HCS for Compounds that Up-Regulate Insulin Promoter Activity i... | - |
| Toll-like receptor 9 | IC50 | = | 7149.0 | nM | 5.15 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Unchecked | EC50 | = | 9890.0 | nM | 5.0 | PUBCHEM_BIOASSAY: Counterscreen for Fluorescence in GFP-Spectra Wavelengths Caus... | - |
| Plasmodium falciparum | IC50 | = | 55300.0 | nM | 4.26 | Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 | 11728189 |
| Plasmodium falciparum | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 | 11728189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11728189 | 10.1021/jm0101747 | Plasmodium falciparum | 2 |
| 2362275 | 10.1021/jm00169a021 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine