Compound Detail
CHEMBL5532217
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O=C[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5532217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXWDDQJFYNJUCB-LASHMREHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
1.63
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.59
IC50 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.59 | 5.435 | 2560.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 51.0 | nM | 7.29 | Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay | 38048696 |
| SARS-CoV-2 | EC50 | = | 2560.0 | nM | 5.59 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 38048696 |
| SARS-CoV-2 | EC50 | = | 5240.0 | nM | 5.28 | Antiviral activity against SARS-CoV-2 infected in Caco-2-ACE2 assessed as inhibi... | 38048696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38048696 | 10.1016/j.ejmech.2023.115979 | SARS-CoV-2 | 2 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine