Compound Detail
CHEMBL5188818
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Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(Cl)c(F)cc3F)c2=O)n1
Basic Information
| ChEMBL ID | CHEMBL5188818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPFGHJKHJFCUEV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.3
MW (Da)
2.85
ALogP
11
HBA
1
HBD
117.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.7
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.7 | 6.7 | 201.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDA... | 36105344 |
| SARS-CoV-2 | EC50 | = | 201.0 | nM | 6.7 | Antiviral activity against SARS-CoV-2 infected in African green monkey VeroE6 ce... | 36105344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36105344 | 10.1021/acsmedchemlett.2c00349 | Replicase polyprotein 1ab | 1 |
| 36105344 | 10.1021/acsmedchemlett.2c00349 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine