Compound Detail
CHEMBL522686
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Basic Information
| ChEMBL ID | CHEMBL522686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKQAVWMYGLTNNH-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
1
Known Names
Molecular Properties
358.4
MW (Da)
4.25
ALogP
5
HBA
0
HBD
52.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.06
IC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vaccinia virus CHEMBL613493 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Vaccinia virus CHEMBL613493 | EC50 | 4.06 | 4.03 | 87000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vaccinia virus | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay | 18808105 |
| Vaccinia virus | EC50 | = | 87000.0 | nM | 4.06 | Antiviral activity against Vaccinia virus WR in BSC1 cells assessed as protectio... | 18808105 |
| Vaccinia virus | EC50 | = | 100000.0 | nM | 4.0 | Antiviral activity against Vaccinia virus WR in BSC1 cells assessed as reduction... | 18808105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18808105 | 10.1021/jm800366g | Vaccinia virus | 4 |
| 18808105 | 10.1021/jm800366g | ADMET | 3 |
| 18808105 | 10.1021/jm800366g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine