Compound Detail
CHEMBL5593485
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CCCCC1CCC(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL5593485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHXIEOUYOSYVEB-PFHORGDFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
3.33
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
EC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 150.0 | nM | 6.82 | Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 c... | 37659195 |
| Replicase polyprotein 1ab | IC50 | = | 170.0 | nM | 6.77 | Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... | 37659195 |
| Replicase polyprotein 1a | IC50 | = | 900.0 | nM | 6.05 | Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dab... | 37659195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1a | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | SARS-CoV-2 | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine