Compound Detail
CHEMBL5197241
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CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@@H](F)Cl
Basic Information
| ChEMBL ID | CHEMBL5197241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZMUHUYPUWGKJR-PZPSRYQVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
497.9
MW (Da)
1.98
ALogP
4
HBA
4
HBD
123.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.33 | 6.33 | 464.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 464.0 | nM | 6.33 | Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia... | 36229406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36229406 | 10.1021/acs.jmedchem.2c01081 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine