Compound Detail
CHEMBL5171263
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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)nc(C)nc3C)cc12
Basic Information
| ChEMBL ID | CHEMBL5171263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNFGOKUCIAOPPF-TUSQITKMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
634.7
MW (Da)
2.86
ALogP
9
HBA
4
HBD
181.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.55
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.66 | 7.66 | 22.1 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 22.1 | nM | 7.66 | Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay | 34242027 |
| SARS-CoV-2 | EC50 | = | 2800.0 | nM | 5.55 | 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 | 2 |
| 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine