Compound Detail
CHEMBL5179067
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CCCCC2)C(=O)N[C@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL5179067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYNPCEUBSGNIIR-WWPVKYPJSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
2.57
ALogP
8
HBA
4
HBD
164.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.75 | 5.9025 | 180.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 2390.0 | nM | 5.62 | Inhibition of recombinant SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 2390.0 | nM | 5.62 | Inhibition of SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 2387.81 | nM | 5.62 | Inhibition of SARS-CoV-2 MPro | 33191083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33191083 | 10.1016/j.bmc.2020.115860 | Replicase polyprotein 1ab | 4 |
Data from ChEMBL 36 via Core Engine