Compound Detail
CHEMBL5594429
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Basic Information
| ChEMBL ID | CHEMBL5594429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIBIXTOEEKCNMI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
367.5
MW (Da)
4.39
ALogP
3
HBA
0
HBD
28.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ebolavirus CHEMBL4434621 | EC50 | 6.53 | 6.47 | 295.0 | 2 |
| Sudan ebolavirus CHEMBL5291667 | EC50 | 6.19 | 6.19 | 652.0 | 1 |
| Marburgvirus CHEMBL4296577 | EC50 | 5.88 | 5.68 | 1320.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ebolavirus | EC50 | = | 295.0 | nM | 6.53 | Antiviral activity against pseudotyped EBOV Mayinga infected in human A549 cells... | 39169825 |
| Ebolavirus | EC50 | = | 391.0 | nM | 6.41 | Antiviral activity against EBOV Mayinga infected in human HeLa cells assessed as... | 39169825 |
| Sudan ebolavirus | EC50 | = | 652.0 | nM | 6.19 | Antiviral activity against pseudotyped Sudan ebolavirus Gulu infected in human H... | 39169825 |
| Marburgvirus | EC50 | = | 1320.0 | nM | 5.88 | Antiviral activity against Marburgvirus Angola infected in human Huh-7 cells ass... | 39169825 |
| Marburgvirus | EC50 | = | 3340.0 | nM | 5.48 | Antiviral activity against pseudotyped Marburgvirus Angola infected in human A54... | 39169825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39169825 | 10.1021/acs.jmedchem.4c00527 | ADMET | 4 |
| 39169825 | 10.1021/acs.jmedchem.4c00527 | Ebolavirus | 3 |
| 39169825 | 10.1021/acs.jmedchem.4c00527 | Marburgvirus | 3 |
| 39169825 | 10.1021/acs.jmedchem.4c00527 | Sudan ebolavirus | 1 |
| 39169825 | 10.1021/acs.jmedchem.4c00527 | Cytochrome P450 2C9 | 1 |
| 39169825 | 10.1021/acs.jmedchem.4c00527 | Cytochrome P450 2D6 | 1 |
| 39169825 | 10.1021/acs.jmedchem.4c00527 | Cytochrome P450 3A | 1 |
Data from ChEMBL 36 via Core Engine