Compound Detail
CHEMBL222234
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 | CHEMBL222234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMICIXHTRIFAET-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
268.1
MW (Da)
2.66
ALogP
4
HBA
0
HBD
52.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Genome polyprotein CHEMBL5296 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.056e-07 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | IC50 | = | 50.0 | nM | 7.3 | Inhibition of SARS coronavirus 3C-like protease | 17381079 |
| Replicase polyprotein 1a | IC50 | = | 50.0 | nM | 7.3 | Inhibition of SARS coronavirus 3CL proteinase | 18407505 |
| Replicase polyprotein 1ab | IC50 | = | 50.0 | nM | 7.3 | Inhibition of N terminal his tagged SARS-CoV-2 3CL protease by FRET assay | 26878082 |
| Unchecked | IC50 | = | 53.0 | nM | 7.28 | Inhibition of hepatitis A virus 3C proteinase by microplate assay | 18407505 |
| Genome polyprotein | IC50 | = | 80.0 | nM | 7.1 | Inhibition of HRV-16 protease 3C expressed in Escherichia coli BL21(DE3) by FRET... | 19464175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18407505 | 10.1016/j.bmc.2008.03.059 | Unchecked | 7 |
| 18407505 | 10.1016/j.bmc.2008.03.059 | Replicase polyprotein 1a | 4 |
| 17381079 | 10.1021/jm061425k | Replicase polyprotein 1a | 3 |
| 19464175 | 10.1016/j.bmcl.2009.04.114 | Genome polyprotein | 2 |
| 18407505 | 10.1016/j.bmc.2008.03.059 | No relevant target | 1 |
| 26878082 | 10.1021/acs.jmedchem.5b01461 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine