Compound Detail
CHEMBL4742939
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CC/C(=C(/c1ccc(NC(=O)CN2CCOCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4742939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMGHTTQZILVLHB-NWBJSICCSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
5.80
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zaire ebolavirus CHEMBL4513181 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Marburgvirus CHEMBL4296577 | IC50 | 5.92 | 5.735 | 1210.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.83 | 5.83 | 1490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zaire ebolavirus | IC50 | = | 350.0 | nM | 6.46 | Antiviral activity against pseudotyped Ebola virus - Mayinga, Zaire infected in ... | 32886512 |
| Marburgvirus | IC50 | = | 1210.0 | nM | 5.92 | Antiviral activity against pseudotyped Marburgvirus-Musoke infected in human A54... | 32886512 |
| Unchecked | IC50 | = | 1490.0 | nM | 5.83 | Antiviral activity against pseudotyped Ebola virus - Zaire (1995) Kikwit infecte... | 32886512 |
| Marburgvirus | IC50 | = | 2800.0 | nM | 5.55 | 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 | 5 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Marburgvirus | 2 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Zaire ebolavirus | 1 |
Data from ChEMBL 36 via Core Engine