Compound Detail
CHEMBL5206756
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CNC(=O)Cn1c(=O)[nH]/c(=N\c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)c(F)c2)c1=O
Basic Information
| ChEMBL ID | CHEMBL5206756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAGVUVLRKSMPAA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.9
MW (Da)
1.32
ALogP
8
HBA
2
HBD
119.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.02
EC50 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.02 | 7.02 | 96.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.9 | 4.9 | 12500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 29.6 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 96.0 | nM | 7.02 | Inhibition of N-terminal 10-His-tagged SARS-CoV-2 3CL protease (1 to 306 residue... | 35352927 |
| Replicase polyprotein 1ab | IC50 | = | 96.0 | nM | 7.02 | Inhibition of N-terminal His6-tagged SARS-CoV-2 Main protease | 37244162 |
| SARS-CoV-2 | EC50 | = | 12500.0 | nM | 4.9 | Antiviral activity against SARS-CoV-2 infected in Vero E6 cells expressing human... | 35352927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35352927 | 10.1021/acs.jmedchem.2c00117 | ADMET | 5 |
| 35352927 | 10.1021/acs.jmedchem.2c00117 | Replicase polyprotein 1ab | 1 |
| 35352927 | 10.1021/acs.jmedchem.2c00117 | SARS-CoV-2 | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine