Compound Detail
CHEMBL494079
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL494079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGWAKNQMLUPMHS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1187220 |
| Active Moiety | CHEMBL1187220 |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
1
Known Names
Molecular Properties
388.5
MW (Da)
3.56
ALogP
6
HBA
1
HBD
67.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.6
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vaccinia virus CHEMBL613493 | EC50 | 4.6 | 4.5 | 25000.0 | 2 |
| Vaccinia virus CHEMBL613493 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vaccinia virus | EC50 | = | 25000.0 | nM | 4.6 | Antiviral activity against Vaccinia virus WR in BSC1 cells assessed as reduction... | 18808105 |
| Vaccinia virus | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay | 18808105 |
| Vaccinia virus | EC50 | = | 40000.0 | nM | 4.4 | Antiviral activity against Vaccinia virus WR in BSC1 cells assessed as protectio... | 18808105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18808105 | 10.1021/jm800366g | Vaccinia virus | 4 |
| 18808105 | 10.1021/jm800366g | Unchecked | 1 |
| 18808105 | 10.1021/jm800366g | ADMET | 1 |
Data from ChEMBL 36 via Core Engine