Compound Detail
CHEMBL1472131
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Basic Information
| ChEMBL ID | CHEMBL1472131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXWHZJXKTHGHQF-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
4.45
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.51
EC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.77 | 5.77 | 1690.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.51 | 5.05 | 3071.0 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.45 | 5.45 | 3593.0 | 1 |
| Beta-lactamase CHEMBL1293260 | IC50 | 5.41 | 5.41 | 3892.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.92 | 4.92 | 12111.0 | 1 |
| Beta-lactamase CHEMBL1293244 | IC50 | 4.43 | 4.43 | 37154.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1690.0 | nM | 5.77 | PUBCHEM_BIOASSAY: HCS for Compounds that Up-Regulate Insulin Promoter Activity i... | - |
| Beta Lactamase | IC50 | = | 3071.0 | nM | 5.51 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Toll-like receptor 9 | IC50 | = | 3593.0 | nM | 5.45 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Beta-lactamase | IC50 | = | 3892.0 | nM | 5.41 | PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... | - |
| HEK293 | EC50 | = | 12111.0 | nM | 4.92 | PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... | - |
| Beta Lactamase | IC50 | = | 25944.0 | nM | 4.59 | PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... | - |
| Beta-lactamase | IC50 | = | 37154.0 | nM | 4.43 | PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-010-9384-4 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine