Compound Detail
CHEMBL5631345
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CC(C)Cn1c(C(=O)NCCCNC(=O)n2cc(F)c(=O)[nH]c2=O)cc2cc(OC(F)(F)F)ccc21
Basic Information
| ChEMBL ID | CHEMBL5631345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEBVSVQILHVAJO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
2.56
ALogP
7
HBA
3
HBD
127.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main prot... | 37633203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37633203 | 10.1016/j.ejmech.2023.115720 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine