Compound Detail
CHEMBL5267069
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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)CCc1cc(F)cc(F)c1
Basic Information
| ChEMBL ID | CHEMBL5267069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUAZJPLYYVHKFN-NAFADOBPSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
1.73
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
EC50 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.15 | 8.13 | 7.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.48 | 6.365 | 33.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant N-terminal SARS-CoV-2 Main protease expressed in Esche... | 37244162 |
| Replicase polyprotein 1ab | IC50 | = | 7.6 | nM | 8.12 | Inhibition of SARS-CoV-2 Main protease | 36169610 |
| Replicase polyprotein 1ab | IC50 | = | 7.6 | nM | 8.12 | Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay | 34798775 |
| Unchecked | IC50 | = | 7.6 | nM | 8.12 | Inhibition of SARS-Cov-2 M pro expressed in Escherichia coli cells BL21(DE3) pre... | 36332546 |
| SARS-CoV-2 | EC50 | = | 33.0 | nM | 7.48 | Antiviral activity against SARS-CoV-2 Omicron assessed as reduction of viral gro... | 37229831 |
| SARS-CoV-2 | EC50 | = | 5630.0 | nM | 5.25 | Antiviral activity against SARS CoV-2 strain 107 infected in African green monke... | 34798775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Replicase polyprotein 1ab | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | SARS-CoV-2 | 1 |
| 36332546 | 10.1016/j.ejmech.2022.114853 | Unchecked | 1 |
| 36760740 | 10.1039/d2md00344a | Replicase polyprotein 1ab | 1 |
| 37229831 | 10.1016/j.ejmech.2023.115503 | SARS-CoV-2 | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine