Compound Detail
CHEMBL5075864
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Basic Information
| ChEMBL ID | CHEMBL5075864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNKQPWXEHPYJAU-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
442.9
MW (Da)
4.71
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.7
IC50 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.57 | 6.525 | 270.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.7 | 5.59 | 1980.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 436.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 2621.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 5668.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.001 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 270.0 | nM | 6.57 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| Unchecked | IC50 | = | 334.0 | nM | 6.48 | Inhibition of SARS-CoV-1 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| SARS-CoV-2 | EC50 | = | 1980.0 | nM | 5.7 | Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp... | 34347470 |
| SARS-CoV-2 | EC50 | = | 3310.0 | nM | 5.48 | Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp... | 34347470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34347470 | 10.1021/acs.jmedchem.1c00598 | ADMET | 9 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | Unchecked | 3 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | SARS-CoV-2 | 2 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | Cytochrome P450 3A4 | 1 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | Cytochrome P450 2D6 | 1 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine