Compound Detail
CHEMBL5414337
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[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)c(O)cc23)N(C)C(=O)[C@H](CC(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5414337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCMXOQFOMBDMCH-BQWYKXAUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
943.5
MW (Da)
4.35
ALogP
8
HBA
9
HBD
251.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.29 | 7.29 | 51.3 | 1 |
| Chymotrypsinogen A CHEMBL3314 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 51.3 | nM | 7.29 | Inhibition of porcine pancreatic elastase using N-succinyl-Ala-Ala-Ala-p-nitroan... | 37609780 |
| Chymotrypsinogen A | IC50 | = | 730.0 | nM | 6.14 | Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-... | 37609780 |
| Replicase polyprotein 1ab | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of SARS-CoV-2 3CLpro incubated for 4 hrs | 37609780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37609780 | 10.1021/acs.jnatprod.3c00633 | Replicase polyprotein 1ab | 3 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | Unchecked | 1 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine