Compound Detail
CHEMBL5290455
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2ccccn2n1
Basic Information
| ChEMBL ID | CHEMBL5290455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFLPDEMDXINBKA-OHTAKOAQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
0.78
ALogP
6
HBA
2
HBD
112.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.53 | 6.53 | 298.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 298.8 | nM | 6.53 | Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay | 34798775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine