Compound Detail
CHEMBL4444727
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C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN2CCOCC2)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4444727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGJHADMXWMAHQD-YNQGVLCESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
976.1
MW (Da)
-1.53
ALogP
14
HBA
8
HBD
308.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.73
IC50 1 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BEAS-2B CHEMBL4296403 | EC50 | 6.73 | 6.73 | 185.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BEAS-2B | EC50 | = | 185.0 | nM | 6.73 | Cytoprotective activity in human BEAS2B cells assessed as reduction in HNE-induc... | 32292544 |
| Neutrophil elastase | IC50 | = | 197.0 | nM | 6.71 | Inhibition of human neutrophil elastase using N-(OMe-succinyl)-Ala-Ala-Pro-Val-p... | 32292544 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292544 | 10.1021/acsmedchemlett.9b00473 | BEAS-2B | 2 |
| 32292544 | 10.1021/acsmedchemlett.9b00473 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine