Compound Detail
CHEMBL5291013
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)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
Basic Information
| ChEMBL ID | CHEMBL5291013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYSFJLSWEUVDHF-ROUUACIJSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
0.89
ALogP
6
HBA
4
HBD
142.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.36
Kd 2 meas. best 6.36
IC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Kd | 6.36 | 5.925 | 442.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.19 | 5.19 | 6490.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.36 | 4.2433 | 43300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Kd | = | 442.0 | nM | 6.36 | Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro expressed... | 36332548 |
| Replicase polyprotein 1ab | Kd | = | 3260.0 | nM | 5.49 | Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfect... | 36332548 |
| Replicase polyprotein 1ab | IC50 | = | 6490.0 | nM | 5.19 | Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in ... | 36332548 |
| SARS-CoV-2 | EC50 | = | 43300.0 | nM | 4.36 | Antiviral activity against SARS-CoV-2 NVDBB-2220 infected in African green monke... | 36332548 |
| SARS-CoV-2 | EC50 | = | 50200.0 | nM | 4.3 | Antiviral activity against SARS-CoV-2 UC-1074 infected in African green monkey V... | 36332548 |
| SARS-CoV-2 | EC50 | = | 84900.0 | nM | 4.07 | Antiviral activity against SARS-CoV-2 RG2674 infected in African green monkey Ve... | 36332548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36332548 | 10.1016/j.ejmech.2022.114857 | Replicase polyprotein 1ab | 7 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | SARS-CoV-2 | 3 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | Vero | 2 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | Human betaherpesvirus 5 | 2 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | Human alphaherpesvirus 3 | 2 |
| 36332548 | 10.1016/j.ejmech.2022.114857 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine