Compound Detail
CHEMBL2107493
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(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL2107493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAIFANJZUGNYCK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL76688 |
| Active Moiety | CHEMBL76688 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
2.25
ALogP
6
HBA
3
HBD
138.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.36
Ki 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 7.36 | 7.33 | 44.0 | 2 |
| Neutrophil elastase CHEMBL248 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Pancreatic elastase CHEMBL2096984 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 44.0 | nM | 7.36 | Inhibition of human neutrophil elastase | 30385225 |
| Neutrophil elastase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7... | 30385225 |
| Neutrophil elastase | Ki | = | 200.0 | nM | 6.7 | Inhibition of human neutrophil elastase using suc-Ala-Pro-Ala-pNA as substrate a... | 26358162 |
| Pancreatic elastase | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of porcine pancreatic elastase using as succinyl-Ala-Ala-Ala-p-nitroa... | 26358162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Unchecked | 7 |
| 30385225 | 10.1016/j.bmc.2018.09.034 | Neutrophil elastase | 3 |
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Neutrophil elastase | 1 |
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Pancreatic elastase | 1 |
Data from ChEMBL 36 via Core Engine