Compound Detail
CHEMBL2442057
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Basic Information
| ChEMBL ID | CHEMBL2442057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRLBTOJQLXGOHO-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
5.39
ALogP
5
HBA
0
HBD
51.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.77 | 4.64 | 16820.0 | 2 |
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | IC50 | = | 51.0 | nM | 7.29 | Inhibition of SARS coronavirus 3CLpro | 24080461 |
| Unchecked | IC50 | = | 16820.0 | nM | 4.77 | Inhibition of SARS-CoV-1 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| Unchecked | IC50 | = | 31180.0 | nM | 4.51 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| Replicase polyprotein 1ab | IC50 | = | 51000.0 | nM | 4.29 | Inhibition of SARS-CoV-1 MPro | 36857133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34347470 | 10.1021/acs.jmedchem.1c00598 | Unchecked | 4 |
| 26190463 | 10.1016/j.bmc.2015.06.039 | Unchecked | 3 |
| 24080461 | 10.1016/j.bmcl.2013.08.112 | Replicase polyprotein 1a | 1 |
| 36857133 | 10.1021/acs.jmedchem.2c01229 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine