Compound Detail
CHEMBL5079592
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Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1
Basic Information
| ChEMBL ID | CHEMBL5079592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGVYCVBUHQMNRZ-RZTXVSJASA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
4.60
ALogP
6
HBA
5
HBD
85.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.95
Kd 2 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.95 | 6.95 | 113.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | Kd | 6.95 | 6.95 | 113.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.95 | 6.95 | 113.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 113.0 | nM | 6.95 | Inhibition of SARS-CoV-2 PLpro using Z-RLRGG-AMC as substrate preincubated for 1... | 34665619 |
| Replicase polyprotein 1ab | IC50 | = | 113.0 | nM | 6.95 | Inhibition of SARS-CoV-2 PLpro | 35797899 |
| Replicase polyprotein 1ab | IC50 | = | 113.0 | nM | 6.95 | Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residue... | 39102360 |
| Unchecked | Kd | = | 113.0 | nM | 6.95 | Binding affinity to CMS sensor chip immobilized His-tagged SARS-CoV-2 PLpro asse... | 34665619 |
| Replicase polyprotein 1ab | Kd | = | 113.0 | nM | 6.95 | Binding affinity to N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 r... | 39102360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34665619 | 10.1021/acs.jmedchem.1c01307 | Unchecked | 2 |
| 39102360 | 10.1021/acs.jmedchem.4c00378 | Replicase polyprotein 1ab | 2 |
| 35797899 | 10.1016/j.ejmech.2022.114572 | Replicase polyprotein 1ab | 1 |
| 39102360 | 10.1021/acs.jmedchem.4c00378 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine