Compound Detail
CHEMBL5436027
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(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5436027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFHDKPIYROJEMW-VDWVSCKXSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
3.41
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.74
EC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 6.74 | 6.74 | 184.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.6 | 6.6 | 252.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.84 | 4.84 | 14400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 184.0 | nM | 6.74 | Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate ass... | 36549112 |
| Procathepsin L | Ki | = | 252.0 | nM | 6.6 | Inhibition of human Cathepsin L using Cbz-Phe-Arg-AMC as substrate assessed as i... | 36549112 |
| SARS-CoV-2 | EC50 | = | 1800.0 | nM | 5.75 | Antiviral activity against SARS-CoV-2 isolate Munich 929 infected in human Huh-7... | 36549112 |
| Cathepsin B | Ki | = | 14400.0 | nM | 4.84 | Inhibition of human Cathepsin B using Cbz-Phe-Arg-7-amino-4-methylcoumarin as su... | 36549112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36549112 | 10.1016/j.ejmech.2022.115021 | Replicase polyprotein 1ab | 5 |
| 36549112 | 10.1016/j.ejmech.2022.115021 | Procathepsin L | 2 |
| 36549112 | 10.1016/j.ejmech.2022.115021 | Cathepsin B | 1 |
| 36549112 | 10.1016/j.ejmech.2022.115021 | Genome polyprotein | 1 |
| 36549112 | 10.1016/j.ejmech.2022.115021 | Unchecked | 1 |
| 36549112 | 10.1016/j.ejmech.2022.115021 | SARS-CoV-2 | 1 |
| 36549112 | 10.1016/j.ejmech.2022.115021 | Huh-7 | 1 |
| 36549112 | 10.1016/j.ejmech.2022.115021 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine