Compound Detail
CHEMBL4782391
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CC/C(=C(/c1ccc(NC(=O)C2CCN(C)C2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4782391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJBQHGUWSRWRCM-ULIFNZDWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
523.7
MW (Da)
6.42
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zaire ebolavirus CHEMBL4513181 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Marburgvirus CHEMBL4296577 | IC50 | 6.14 | 6.08 | 720.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zaire ebolavirus | IC50 | = | 20.0 | nM | 7.7 | Antiviral activity against pseudotyped Ebola virus - Mayinga, Zaire infected in ... | 32886512 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Antiviral activity against pseudotyped Ebola virus - Zaire (1995) Kikwit infecte... | 32886512 |
| Marburgvirus | IC50 | = | 720.0 | nM | 6.14 | Antiviral activity against pseudotyped Marburgvirus-Musoke infected in human A54... | 32886512 |
| Marburgvirus | IC50 | = | 960.0 | nM | 6.02 | Antiviral activity against pseudotyped Marburgvirus-Angola infected in human A54... | 32886512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Unchecked | 9 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Ebolavirus | 3 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Estrogen receptor | 2 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Marburgvirus | 2 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Vesicular stomatitis virus | 1 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Influenza A virus | 1 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | A549 | 1 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Zaire ebolavirus | 1 |
Data from ChEMBL 36 via Core Engine