Compound Detail
CHEMBL4862613
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Basic Information
| ChEMBL ID | CHEMBL4862613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBHDNSBRTWVOGP-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
3.35
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.77 | 5.2233 | 1696.0 | 3 |
| SARS-CoV CHEMBL4303836 | IC50 | 5.71 | 5.71 | 1945.0 | 1 |
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | IC50 | 5.51 | 5.51 | 3079.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | IC50 | = | 1696.0 | nM | 5.77 | Antiviral activity against pseudovirus SARS-CoV-2 spike glycoprotein infected hu... | 34394844 |
| SARS-CoV | IC50 | = | 1945.0 | nM | 5.71 | Antiviral activity against pseudovirus SARS-CoV-1 spike glycoprotein infected hu... | 34394844 |
| Middle East respiratory syndrome-related coronavirus | IC50 | = | 3079.0 | nM | 5.51 | Antiviral activity against pseudovirus MERS-CoV spike glycoprotein infected huma... | 34394844 |
| SARS-CoV-2 | IC50 | = | 7940.0 | nM | 5.1 | Antiviral activity against SARS COV-2 infected in African green monkey Vero E6 c... | 34394844 |
| SARS-CoV-2 | IC50 | = | 15850.0 | nM | 4.8 | Antiviral activity against pseudovirus SARS-CoV-2 spike protein infected in HEK2... | 34394844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34394844 | 10.1021/acsmedchemlett.1c00263 | SARS-CoV-2 | 5 |
| 34394844 | 10.1021/acsmedchemlett.1c00263 | Vesicular stomatitis virus | 2 |
| 34394844 | 10.1021/acsmedchemlett.1c00263 | HEK293 | 2 |
| 34394844 | 10.1021/acsmedchemlett.1c00263 | Vero C1008 | 2 |
| 34394844 | 10.1021/acsmedchemlett.1c00263 | SARS-CoV | 1 |
| 34394844 | 10.1021/acsmedchemlett.1c00263 | Middle East respiratory syndrome-related coronavirus | 1 |
| 34394844 | 10.1021/acsmedchemlett.1c00263 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine