Compound Detail
CHEMBL4638872
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Basic Information
| ChEMBL ID | CHEMBL4638872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVJSZYWIEBDKTC-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
5.03
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.68
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.92
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.92 | 7.335 | 12.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Zaire ebolavirus CHEMBL4513181 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| Marburgvirus CHEMBL4296577 | EC50 | 6.09 | 6.09 | 820.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.3 | 5.3 | 4980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 12.0 | nM | 7.92 | Inhibition of pseudotyped HIV/EBOV GP infected in human A549 cells assessed as r... | 32490678 |
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Antiviral activity against pseudotyped Ebola virus assessed as inhibition of vir... | 35872393 |
| Unchecked | EC50 | = | 180.0 | nM | 6.75 | Inhibition of pseudotyped HIV/MARV GP infected in human A549 cells assessed as r... | 32490678 |
| Zaire ebolavirus | EC50 | = | 310.0 | nM | 6.51 | Antiviral activity against Ebola virus 1976 Mayinga infected in human HeLa cells... | 32490678 |
| Marburgvirus | EC50 | = | 820.0 | nM | 6.09 | Antiviral activity against Marburg virus Lake Victoria, 2005 Angola infected in ... | 32490678 |
| Cytochrome P450 2C9 | IC50 | = | 4980.0 | nM | 5.3 | Inhibition of recombinant human CYP2C9 expressed in baculovirus infected insect ... | 32490678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32490678 | 10.1021/acs.jmedchem.0c00463 | Unchecked | 7 |
| 32490678 | 10.1021/acs.jmedchem.0c00463 | ADMET | 4 |
| 32490678 | 10.1021/acs.jmedchem.0c00463 | Zaire ebolavirus | 1 |
| 32490678 | 10.1021/acs.jmedchem.0c00463 | Marburgvirus | 1 |
| 32490678 | 10.1021/acs.jmedchem.0c00463 | Cytochrome P450 2C9 | 1 |
| 32490678 | 10.1021/acs.jmedchem.0c00463 | Cytochrome P450 3A4 | 1 |
| 35872393 | 10.1016/j.ejmech.2022.114608 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine