Compound Detail
CHEMBL5564834
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CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccccc3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5564834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSVWWSLUPXQXHY-UHBFJLORSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
0.76
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.43
IC50 2 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.43 | 6.2 | 370.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 54.0 | nM | 7.27 | Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... | 37659195 |
| Replicase polyprotein 1a | IC50 | = | 99.0 | nM | 7.0 | Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dab... | 37659195 |
| SARS-CoV-2 | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 c... | 37659195 |
| SARS-CoV-2 | EC50 | = | 1060.0 | nM | 5.97 | Antiviral activity against SARS-CoV-2 B.1.1.7 infected in human Caco-2 cells ass... | 37659195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37659195 | 10.1016/j.ejmech.2023.115772 | SARS-CoV-2 | 2 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1a | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine