Compound Detail
CHEMBL492886
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Basic Information
| ChEMBL ID | CHEMBL492886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARODOYFAWYMBKK-CNHKJKLMSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
413.1
MW (Da)
4.67
ALogP
3
HBA
2
HBD
69.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.7
EC50 2 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9c2 CHEMBL614576 | IC50 | 4.7 | 4.7 | 19965.0 | 1 |
| Vaccinia virus CHEMBL613493 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.4 | 4.3 | 39540.0 | 3 |
| Vaccinia virus CHEMBL613493 | EC50 | 4.12 | 4.06 | 75000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9c2 | IC50 | = | 19965.0 | nM | 4.7 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Vaccinia virus | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay | 18808105 |
| Unchecked | IC50 | = | 39540.0 | nM | 4.4 | PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... | - |
| Unchecked | IC50 | = | 40900.0 | nM | 4.39 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
| Vaccinia virus | EC50 | = | 75000.0 | nM | 4.12 | Antiviral activity against Vaccinia virus WR in BSC1 cells assessed as reduction... | 18808105 |
| Unchecked | IC50 | = | 77546.0 | nM | 4.11 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
| Vaccinia virus | EC50 | = | 100000.0 | nM | 4.0 | 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 | ADMET | 3 |
| 18808105 | 10.1021/jm800366g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine