Compound Detail
CHEMBL222735
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Basic Information
| ChEMBL ID | CHEMBL222735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIXQHURPUVBNCZ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
263.7
MW (Da)
2.96
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.29 | 7.62 | 5.1 | 2 |
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 5.13 | nM | 8.29 | Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3... | 39146284 |
| Unchecked | IC50 | = | 5.1 | nM | 8.29 | Inhibition of SARS CoV-1 MPro using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubat... | 39146284 |
| Unchecked | IC50 | = | 112.0 | nM | 6.95 | Inhibition of MERS CoV MPro using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated... | 39146284 |
| Replicase polyprotein 1a | IC50 | = | 340.0 | nM | 6.47 | Inhibition of SARS coronavirus 3C-like protease | 17381079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18407505 | 10.1016/j.bmc.2008.03.059 | Unchecked | 3 |
| 39146284 | 10.1021/acs.jmedchem.4c00535 | Unchecked | 3 |
| 17381079 | 10.1021/jm061425k | Replicase polyprotein 1a | 2 |
| 39146284 | 10.1021/acs.jmedchem.4c00535 | Replicase polyprotein 1ab | 2 |
| 39146284 | 10.1021/acs.jmedchem.4c00535 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine