Compound Detail
CHEMBL326166
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC/C(=N\O)C(C)(C)C5CC[C@]43C)C12
Basic Information
| ChEMBL ID | CHEMBL326166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEKUREUPHOHRBM-DBIHMEQUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
469.7
MW (Da)
7.56
ALogP
3
HBA
2
HBD
69.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.09 | 4.09 | 81600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against influenza A virus determined in chicken embryo cells ... | 14505668 |
| Human alphaherpesvirus 1 | EC50 | = | 81600.0 | nM | 4.09 | Antiviral activity against HSV-1 determined by inhibition of viral cytopathic ef... | 14505668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14505668 | 10.1016/s0960-894x(03)00714-5 | Influenza A virus | 2 |
| 14505668 | 10.1016/s0960-894x(03)00714-5 | Human alphaherpesvirus 1 | 2 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | MOLT-4 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | Jurkat | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | CCRF-CEM | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | BRISTOL8 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | U-937 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | DU-145 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | PA-1 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | A549 | 1 |
| 15225732 | 10.1016/j.bmcl.2004.05.034 | L132 | 1 |
Data from ChEMBL 36 via Core Engine