Compound Detail
CHEMBL5594376
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Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2cc(C)c(CN[C@H]3CC[C@@H](O)C3)s2)c1
Basic Information
| ChEMBL ID | CHEMBL5594376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYAHYRFZEIZVJH-UVWWXKGLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
4.91
ALogP
6
HBA
5
HBD
85.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 330.0 | nM | 6.48 | Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residue... | 39102360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39102360 | 10.1021/acs.jmedchem.4c00378 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine