Compound Detail
CHEMBL25892
FRESELESTAT 🧪 Phase II
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🧪 Phase II
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
Basic Information
| ChEMBL ID | CHEMBL25892 |
| Name | FRESELESTAT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | YSIHYROEMJSOAS-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
30
PK Parameters
14
Publications
2
Known Names
Molecular Properties
452.5
MW (Da)
2.20
ALogP
9
HBA
2
HBD
146.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Racemic |
Activity Summary
Ki 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 7.92 | 7.9175 | 12.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 230.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 976.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2130.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3050.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 760.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1930.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 254.13 | nM | Rattus norvegicus |
| Cmax | 567.93 | nM | Rattus norvegicus |
| Cmax | 775.66 | nM | Rattus norvegicus |
| Cmax | 1164.59 | nM | Rattus norvegicus |
| Cmax | 384.51 | nM | Rattus norvegicus |
| Cmax | 567.93 | nM | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| F | 31.0 | % | Canis lupus familiaris |
| F | 18.0 | % | Cercopithecidae |
| F | 50.5 | % | Rattus norvegicus |
| F | 39.4 | % | Rattus norvegicus |
| F | 31.0 | % | Canis lupus familiaris |
| F | 18.0 | % | Cercopithecidae |
| F | 50.0 | % | Rattus norvegicus |
| T1/2 | 5.1 | hr | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
| T1/2 | 7.4 | hr | Rattus norvegicus |
| T1/2 | 8.7 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
| Tmax | 0.31 | hr | Rattus norvegicus |
| Tmax | 0.63 | hr | Rattus norvegicus |
| Tmax | 0.31 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 12.16 | nM | 7.92 | Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-V... | 11150162 |
| Neutrophil elastase | Ki | = | 12.0 | nM | 7.92 | Inhibition of human neutrophil elastase | 18053726 |
| Neutrophil elastase | Ki | = | 12.0 | nM | 7.92 | Inhibition of human neutrophil elastase | 26358162 |
| Neutrophil elastase | Ki | = | 12.2 | nM | 7.91 | Binding constant derived from inhibition of elastase catalyzed hydrolysis of syn... | 11312926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11312926 | 10.1021/jm000410y | Rattus norvegicus | 24 |
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Unchecked | 5 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Rattus norvegicus | 4 |
| 11150162 | 10.1021/jm0004087 | Neutrophil elastase | 2 |
| 11150162 | 10.1021/jm0004087 | ADMET | 2 |
| 11150162 | 10.1021/jm0004087 | Unchecked | 1 |
| 11150162 | 10.1021/jm0004087 | Rattus norvegicus | 1 |
| 11312926 | 10.1021/jm000410y | Neutrophil elastase | 1 |
| 11312926 | 10.1021/jm000410y | Cricetinae gen. sp. | 1 |
| 11312926 | 10.1021/jm000410y | Canis familiaris | 1 |
| 11312926 | 10.1021/jm000410y | ADMET | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Neutrophil elastase | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Hamster | 1 |
| 26358162 | 10.1016/j.bmcl.2015.08.049 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine