Compound Detail
CHEMBL3963349
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COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3963349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBJVAVGBSGRRKN-JYEBCORGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
668.7
MW (Da)
0.01
ALogP
12
HBA
4
HBD
221.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Caspase-3 CHEMBL2334 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 10.0 | nM | 8.0 | SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... | - |
| Caspase-3 | IC50 | = | 130.0 | nM | 6.89 | Inhibition Assay: Assay buffers consist of 20 mM citric acid, 60 mM disodium hyd... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495564 | Chymotrypsin | 1 |
| - | 10.6019/EOS300041 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300044 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine