Compound Detail
CHEMBL5174632
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CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COCc1ccccc1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5174632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUCMBRWTIGPIKH-ZAOLANORSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
622.7
MW (Da)
2.36
ALogP
6
HBA
3
HBD
133.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
EC50 1 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4888440 | IC50 | 6.33 | 6.33 | 467.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.29 | 6.29 | 513.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 27.0 | nM | 7.57 | Inhibition of full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (... | 35971455 |
| Replicase polyprotein 1ab | IC50 | = | 467.0 | nM | 6.33 | Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro ex... | 35971455 |
| Unchecked | EC50 | = | 513.0 | nM | 6.29 | Antiviral activity against against Human coronavirus 229E infected in human MRC5... | 35971455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35971455 | 10.1021/acsmedchemlett.2c00260 | Replicase polyprotein 1ab | 2 |
| 35971455 | 10.1021/acsmedchemlett.2c00260 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine