Compound Detail
CHEMBL5563602
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
C=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](CC=C)C(=O)N[C@H](CNCc1ccccc1)Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL5563602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVBRQRVLAKRVJZ-YGPDHOBYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
550.1
MW (Da)
3.35
ALogP
4
HBA
5
HBD
115.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.67
IC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 6.5 | 6.5 | 314.4 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.67 | 5.24 | 2160.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 314.41 | nM | 6.5 | Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipe... | 38232463 |
| SARS-CoV-2 | EC50 | = | 2160.0 | nM | 5.67 | Antiviral activity against SARS-CoV-2 RG-2674 (Beta) infected in African green m... | 38232463 |
| SARS-CoV-2 | EC50 | = | 2530.0 | nM | 5.6 | Antiviral activity against SARS-CoV-2 NVDBB-2220 (Alpha) infected in African gre... | 38232463 |
| SARS-CoV-2 | EC50 | = | 4290.0 | nM | 5.37 | Antiviral activity against SARS-CoV-2 Wuhan/WIV04/2020 infected in African green... | 38232463 |
| SARS-CoV-2 | EC50 | = | 15150.0 | nM | 4.82 | Antiviral activity against SARS-CoV-2 Omicron B1.1.529 infected in African green... | 38232463 |
| SARS-CoV-2 | EC50 | = | 18050.0 | nM | 4.74 | Antiviral activity against SARS-CoV-2 860-J1 (Delta) infected in African green m... | 38232463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38232463 | 10.1016/j.ejmech.2024.116128 | SARS-CoV-2 | 5 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Vero | 2 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Replicase polyprotein 1ab | 1 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Procathepsin L | 1 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Human coronavirus 229E | 1 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Human coronavirus OC43 | 1 |
Data from ChEMBL 36 via Core Engine