Compound Detail
CHEMBL4855404
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CC1(C)CC[C@]2(C(=O)NCCCCc3cn(Cc4cc(Cn5cc(CCCCNC(=O)[C@]67CCC(C)(C)C[C@H]6C6=CC[C@@H]8[C@@]9(C)CC[C@H](O)C(C)(C)[C@@H]9CC[C@@]8(C)[C@]6(C)CC7)nn5)cc(Cn5cc(CCCCNC(=O)[C@]67CCC(C)(C)C[C@H]6C6=CC[C@@H]8[C@@]9(C)CC[C@H](O)C(C)(C)[C@@H]9CC[C@@]8(C)[C@]6(C)CC7)nn5)c4)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 | CHEMBL4855404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOVIAYJKLJWDHV-BZMFWWFESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1850.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.64
Kd 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | IC50 | 6.64 | 5.99 | 230.0 | 2 |
| Influenza B virus CHEMBL613129 | IC50 | 5.73 | 5.73 | 1870.0 | 1 |
| Hemagglutinin CHEMBL1075313 | Kd | 5.58 | 5.58 | 2630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 230.0 | nM | 6.64 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... | 34795865 |
| Influenza B virus | IC50 | = | 1870.0 | nM | 5.73 | Antiviral activity against Influenza B virus (B/Sichuan/531/2018(Victoria)) infe... | 34795865 |
| Hemagglutinin | Kd | = | 2630.0 | nM | 5.58 | Binding affinity to CM5 chip immobilized Influenza A virus (A/Michigan/45/2015) ... | 34795865 |
| Influenza A virus | IC50 | = | 4580.0 | nM | 5.34 | Antiviral activity against Influenza A virus (A/Hong Kong/4801/2014 (H3N2)) infe... | 34795865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34795865 | 10.1021/acsmedchemlett.1c00374 | Influenza A virus | 5 |
| 34795865 | 10.1021/acsmedchemlett.1c00374 | ADMET | 3 |
| 34795865 | 10.1021/acsmedchemlett.1c00374 | MDCK | 1 |
| 34795865 | 10.1021/acsmedchemlett.1c00374 | Hemagglutinin | 1 |
| 34795865 | 10.1021/acsmedchemlett.1c00374 | Influenza B virus | 1 |
Data from ChEMBL 36 via Core Engine