Compound Detail
CHEMBL5594403
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](C(=O)OC[C@H]4O[C@@H](n5ccc(NO)nc5=O)[C@H](O)[C@@H]4O)C3)s2)c1
Basic Information
| ChEMBL ID | CHEMBL5594403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NERZBGLPPGDDKA-NDANEXJWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
773.9
MW (Da)
3.08
ALogP
15
HBA
8
HBD
208.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 620.0 | nM | 6.21 | 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