Compound Detail
CHEMBL5077756
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5077756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLFIKGDQQRLTFJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
402.9
MW (Da)
4.90
ALogP
3
HBA
1
HBD
61.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 256.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 981.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3555.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.004 | - | Homo sapiens |
| Fu | 0.035 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1270.0 | nM | 5.9 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34347470 | 10.1021/acs.jmedchem.1c00598 | ADMET | 6 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | Unchecked | 1 |
| 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