Compound Detail
CHEMBL5191092
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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C(F)(F)F)cccc3C(F)(F)F)cc12
Basic Information
| ChEMBL ID | CHEMBL5191092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKJWLVLOGHATRZ-NWVWQQAFSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
726.7
MW (Da)
5.19
ALogP
7
HBA
4
HBD
155.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.66
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.66 | 7.23 | 21.7 | 2 |
| Human coronavirus 229E CHEMBL613837 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.94 | 6.94 | 116.0 | 1 |
| Cathepsin B CHEMBL4072 | 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 | = | 1.0 | nM | 9.0 | Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay | 34242027 |
| SARS-CoV-2 | EC50 | = | 21.7 | nM | 7.66 | Antiviral activity against SARS-CoV-2 variant Omicron BA.2 infected in African g... | 37229831 |
| Human coronavirus 229E | EC50 | = | 29.0 | nM | 7.54 | Antiviral activity against Human coronavirus 229E infected in human MRC5 cells a... | 34242027 |
| Unchecked | EC50 | = | 47.0 | nM | 7.33 | Antiviral activity against Human coronavirus OC43 infected in human Huh-7 cells ... | 34242027 |
| Cathepsin S | IC50 | = | 116.0 | nM | 6.94 | Inhibition of human cathepsin S incubated for 30 mins by fluorometric analysis | 34242027 |
| SARS-CoV-2 | EC50 | = | 160.0 | nM | 6.8 | Antiviral activity against SARS-CoV-2 infected in Vero E6 cells assessed as redu... | 34242027 |
| Cathepsin B | IC50 | = | 464.0 | nM | 6.33 | Inhibition of human cathepsin B incubated for 30 mins by fluorometric analysis | 34242027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34242027 | 10.1021/acs.jmedchem.1c00616 | ADMET | 3 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Cathepsin S | 2 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Cathepsin B | 2 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Unchecked | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Replicase polyprotein 1ab | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Vero C1008 | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | A549 | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | SARS-CoV-2 | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | MRC5 | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Huh-7 | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Human coronavirus 229E | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | No relevant target | 1 |
| 37229831 | 10.1016/j.ejmech.2023.115503 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine