Compound Detail
CHEMBL5087481
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Basic Information
| ChEMBL ID | CHEMBL5087481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQTRFDLUODRJKC-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 6.3
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.72 | 7.445 | 19.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.3 | 6.275 | 497.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 141.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 589.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.007 | - | Homo sapiens |
| Fu | 0.018 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of SARS-CoV-1 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| Unchecked | IC50 | = | 68.0 | nM | 7.17 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| SARS-CoV-2 | EC50 | = | 497.0 | nM | 6.3 | Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells exp... | 34347470 |
| SARS-CoV-2 | EC50 | = | 558.0 | nM | 6.25 | 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 | 6 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | Unchecked | 3 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | SARS-CoV-2 | 3 |
| 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