Compound Detail
CHEMBL3617964
ALVELESTAT 🧪 Phase II
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🧪 Phase II
Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3617964 |
| Name | ALVELESTAT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | QNQZWEGMKJBHEM-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
5
Known Names
5
Indications
1
Mechanisms
Molecular Properties
545.5
MW (Da)
3.29
ALogP
8
HBA
1
HBD
116.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Leukocyte elastase inhibitor | INHIBITOR | Neutrophil elastase | ✓ | ✓ |
Indications
Bronchiectasis Cystic Fibrosis Pulmonary Disease, Chronic Obstructive Hematologic Neoplasms Severe Acute Respiratory Syndrome
Activity Summary
IC50 1 meas. best 7.92
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Neutrophil elastase CHEMBL248 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human neutrophil elastase | 30385225 |
| Neutrophil elastase | Ki | = | 12.0 | nM | 7.92 | Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val 7-amido-4-... | 26358162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Unchecked | 7 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Neutrophil elastase | 1 |
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Homo sapiens | 1 |
| 30385225 | 10.1016/j.bmc.2018.09.034 | Neutrophil elastase | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine