Compound Detail
CHEMBL4442474
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CCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@@]23O[C@H]3[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4442474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAJVQMTZYHWAMD-UDIPEWIUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
1.85
ALogP
5
HBA
3
HBD
82.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Respiratory syncytial virus CHEMBL612679 | IC50 | 4.52 | 4.52 | 30250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Respiratory syncytial virus | IC50 | = | 30250.0 | nM | 4.52 | Antiviral activity against RSV infected in human HEp-2 cells assessed as inhibit... | 32937282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31702148 | 10.1021/acs.jnatprod.9b00700 | DU-145 | 1 |
| 31702148 | 10.1021/acs.jnatprod.9b00700 | SW1990 | 1 |
| 31702148 | 10.1021/acs.jnatprod.9b00700 | Huh-7 | 1 |
| 31702148 | 10.1021/acs.jnatprod.9b00700 | PANC-1 | 1 |
| 32937282 | 10.1016/j.ejmech.2020.112790 | Respiratory syncytial virus | 1 |
Data from ChEMBL 36 via Core Engine