Compound Detail
CHEMBL2442055
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Basic Information
| ChEMBL ID | CHEMBL2442055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGIZLVDUIAGJQR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
4.80
ALogP
7
HBA
0
HBD
73.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.77 | 5.5233 | 1700.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | IC50 | = | 700.0 | nM | 6.16 | Inhibition of SARS coronavirus 3CLpro | 24080461 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Tylonycteris bat coronavirus HKU4 N-terminal His6-tagged 3CLpro ex... | 26190463 |
| Unchecked | IC50 | = | 3090.0 | nM | 5.51 | Inhibition of SARS-CoV-1 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
| Unchecked | IC50 | = | 5070.0 | nM | 5.29 | Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26190463 | 10.1016/j.bmc.2015.06.039 | Unchecked | 3 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | Unchecked | 2 |
| 24080461 | 10.1016/j.bmcl.2013.08.112 | Replicase polyprotein 1a | 1 |
Data from ChEMBL 36 via Core Engine