Compound Detail
CHEMBL5399799
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O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5399799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYFTZDRWXGWCFB-NFBCFJMWSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
2.17
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.06
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 7.06 | 7.06 | 88.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.016 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 1.817 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 22.0 | nM | 7.66 | Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichi... | 37561993 |
| Replicase polyprotein 1ab | EC50 | = | 88.0 | nM | 7.06 | Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cell... | 37561993 |
| SARS-CoV-2 | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against SARS-CoV-2 USA-WA1/2020 infected in Vero E6 cells ass... | 37561993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37561993 | 10.1021/acs.jmedchem.3c00221 | Replicase polyprotein 1ab | 2 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | ADMET | 2 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | SARS-CoV-2 | 1 |
| 37561993 | 10.1021/acs.jmedchem.3c00221 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine