Compound Detail
CHEMBL5185801
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
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)c1nc3ccccc3s1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5185801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRVUYLOYGWBKJC-ZXSGVSCISA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
635.7
MW (Da)
3.07
ALogP
7
HBA
3
HBD
137.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.62
EC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
| Human coronavirus 229E CHEMBL613837 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.57 | 7.57 | 27.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4888440 | IC50 | 6.62 | 6.62 | 239.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.62 | 6.62 | 242.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 15.0 | nM | 7.82 | Antiviral activity against SARS-CoV-2 JPN/TY/WK-521 infected in Vero E6 cells pr... | 37756225 |
| Human coronavirus 229E | IC50 | = | 24.0 | nM | 7.62 | Antiviral activity against HCoV-229E infected in human Huh-7 cells assessed as r... | 37244162 |
| 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 | = | 27.0 | nM | 7.57 | Inhibition of N-terminal His-tagged recombinant SARS-CoV-2 Main protease express... | 37244162 |
| Unchecked | EC50 | = | 242.0 | nM | 6.62 | Antiviral activity against against Human coronavirus 229E infected in human MRC5... | 35971455 |
| Replicase polyprotein 1ab | IC50 | = | 239.0 | nM | 6.62 | Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro ex... | 35971455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35971455 | 10.1021/acsmedchemlett.2c00260 | Replicase polyprotein 1ab | 2 |
| 37756225 | 10.1021/acs.jmedchem.3c00777 | SARS-CoV-2 | 2 |
| 35971455 | 10.1021/acsmedchemlett.2c00260 | Unchecked | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Replicase polyprotein 1ab | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Human coronavirus 229E | 1 |
| 37756225 | 10.1021/acs.jmedchem.3c00777 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine