Compound Detail
CHEMBL5206451
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CN(Cc1cn(C2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1)C1=C(Br)C(=O)c2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL5206451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJHGPNJALICILL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
573.4
MW (Da)
3.92
ALogP
9
HBA
0
HBD
111.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.51 | 4.845 | 3100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of recombinant SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gl... | 35620927 |
| Replicase polyprotein 1ab | IC50 | = | 66000.0 | nM | 4.18 | Inhibition of recombinant SARS-CoV-2 main protease using ATLQAIAS as substrate p... | 35620927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35620927 | 10.1021/acs.jmedchem.2c00303 | Replicase polyprotein 1ab | 2 |
Data from ChEMBL 36 via Core Engine