Compound Detail
CHEMBL2069096
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C=C(C)[C@@H]1CCC2(NC(=O)N[C@H](CCSC)C(=O)OC)CC[C@@]3(C)C(CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
Basic Information
| ChEMBL ID | CHEMBL2069096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TULOGTZKWTZWQM-CRDOETEPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
614.9
MW (Da)
7.56
ALogP
5
HBA
2
HBD
84.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
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 |
|---|---|---|---|---|---|
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 4.57 | 4.57 | 27100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 1 | EC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against HSV-1 determined by inhibition of viral cytopathic ef... | 14505668 |
| Influenza A virus | EC50 | = | 27100.0 | nM | 4.57 | Antiviral activity against influenza A virus determined in chicken embryo cells ... | 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 |
Data from ChEMBL 36 via Core Engine