Compound Detail
CHEMBL5432223
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N2C(=O)N[C@@H](C)C2=O)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)/C=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C1=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5432223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGNQCCONQSAQJP-GJPLNNHUSA-M |
| Parent Compound | CHEMBL5499916 |
| Active Moiety | CHEMBL5499916 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
861.0
MW (Da)
-0.30
ALogP
13
HBA
8
HBD
299.5
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.75 | 7.75 | 17.6 | 1 |
| Chymotrypsinogen A CHEMBL3314 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 17.6 | nM | 7.75 | Inhibition of porcine pancreatic elastase using N-succinyl-Ala-Ala-Ala-p-nitroan... | 37609780 |
| Chymotrypsinogen A | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-... | 37609780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37609780 | 10.1021/acs.jnatprod.3c00633 | Unchecked | 2 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | Replicase polyprotein 1ab | 2 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | Chymotrypsinogen A | 1 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | HCT-116 | 1 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine