Compound Detail
CHEMBL5189954
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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c3c(C(F)(F)F)cc(C)nc3C)cc12
Basic Information
| ChEMBL ID | CHEMBL5189954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJKJFKJKSOABDF-IGKWTDBASA-N |
4
Targets
4
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
673.7
MW (Da)
3.79
ALogP
8
HBA
4
HBD
168.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.89
IC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human coronavirus 229E CHEMBL613837 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.48 | 7.48 | 33.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.55 | 6.55 | 280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.818 | hr | Mus musculus |
| T1/2 | 0.01833 | hr | Mus musculus |
| T1/2 | 0.03167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human coronavirus 229E | EC50 | = | 13.0 | nM | 7.89 | Antiviral activity against Human coronavirus 229E infected in human MRC5 cells a... | 34242027 |
| Replicase polyprotein 1ab | IC50 | = | 17.0 | nM | 7.77 | Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay | 34242027 |
| Unchecked | EC50 | = | 33.0 | nM | 7.48 | Antiviral activity against Human coronavirus OC43 infected in human Huh-7 cells ... | 34242027 |
| SARS-CoV-2 | EC50 | = | 280.0 | nM | 6.55 | Antiviral activity against SARS-CoV-2 infected in Vero E6 cells assessed as redu... | 34242027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34242027 | 10.1021/acs.jmedchem.1c00616 | ADMET | 5 |
| 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 |
Data from ChEMBL 36 via Core Engine