Compound Detail
CHEMBL4549206
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CC1(C)CC[C@]2(C(=O)NCc3cn([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4549206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILOMECBUBGOGCG-MABNDQEBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
668.9
MW (Da)
4.67
ALogP
9
HBA
5
HBD
150.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | IC50 | 4.89 | 4.89 | 12930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 12930.0 | nM | 4.89 | Antiviral activity against Influenza A virus A/WSN/33 assessed as inhibition of ... | 31425909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31425909 | 10.1016/j.ejmech.2019.111622 | MDCK | 3 |
| 31425909 | 10.1016/j.ejmech.2019.111622 | Influenza A virus | 2 |
| 31425909 | 10.1016/j.ejmech.2019.111622 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine