Compound Detail
CHEMBL5195764
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Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(C#N)c(F)cc3C)c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL5195764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSRZUZBVBZKEKS-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
531.0
MW (Da)
3.75
ALogP
10
HBA
1
HBD
123.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
EC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.7 | 8.08 | 2.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 2.0 | nM | 8.7 | Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDA... | 36105344 |
| SARS-CoV-2 | EC50 | = | 35.0 | nM | 7.46 | Antiviral activity against SARS-CoV-2 infected in African green monkey VeroE6 ce... | 36105344 |
| Replicase polyprotein 1ab | IC50 | = | 35.0 | nM | 7.46 | Inhibition of SARS-CoV-2 3CLp by mass spectrometry | 38048696 |
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 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine