Compound Detail
CHEMBL1428415
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Basic Information
| ChEMBL ID | CHEMBL1428415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGPQBOAMFAPZDO-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.0
MW (Da)
3.00
ALogP
7
HBA
1
HBD
126.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin glutathione reductase CHEMBL6110 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| CHO CHEMBL613853 | IC50 | 5.6 | 5.6 | 2532.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.17 | 5.17 | 6676.0 | 1 |
| Beta Lactamase CHEMBL1293246 | IC50 | 5.1 | 5.1 | 7959.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.08 | 5.08 | 8241.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin glutathione reductase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of Schistosoma mansoni thioredoxin glutathione reductase incubated fo... | 33479649 |
| CHO | IC50 | = | 2532.0 | nM | 5.6 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
| Toll-like receptor 9 | IC50 | = | 6676.0 | nM | 5.17 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Beta Lactamase | IC50 | = | 7959.0 | nM | 5.1 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| HEK293 | IC50 | = | 8241.0 | nM | 5.08 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 8251.0 | nM | 5.08 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 3 |
| 33479649 | 10.1039/D0MD00062K | Thioredoxin glutathione reductase | 1 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma japonicum | 1 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma haematobium | 1 |
Data from ChEMBL 36 via Core Engine