Compound Detail
CHEMBL428848
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Basic Information
| ChEMBL ID | CHEMBL428848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFKGOHSTGWLLKN-UHFFFAOYSA-N |
1
Targets
6
Activities
1
Assay Types
23
PK Parameters
20
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
1.90
ALogP
6
HBA
2
HBD
107.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 7.0 | 7.0 | 101.0 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1191.67 | ng.hr.mL-1 | Cricetinae |
| AUC | 5166.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5950.0 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 1810.02 | nM | Cricetinae |
| Cmax | 4585.38 | nM | Rattus norvegicus |
| Cmax | 7795.15 | nM | Canis lupus familiaris |
| F | 62.0 | % | Rattus norvegicus |
| F | 77.0 | % | Cricetinae |
| F | 88.0 | % | Canis lupus familiaris |
| F | 77.0 | % | Cricetinae |
| F | 62.0 | % | Rattus norvegicus |
| F | 88.0 | % | Canis lupus familiaris |
| F | 62.0 | % | Rattus norvegicus |
| F | 88.0 | % | Canis lupus familiaris |
| F | 77.0 | % | Mesocricetus auratus |
| F | 62.0 | % | Rattus norvegicus |
| F | 88.0 | % | Canis lupus familiaris |
| T1/2 | 1.35 | hr | Cricetinae |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 0.9667 | hr | Canis lupus familiaris |
| Tmax | 0.25 | hr | Cricetinae |
| Tmax | 1.0 | hr | - |
| Tmax | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 101.0 | nM | 7.0 | Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-V... | 11150162 |
| Neutrophil elastase | Ki | = | 101.0 | nM | 7.0 | Binding affinity against Elastase. | 10669559 |
| Neutrophil elastase | Ki | = | 101.0 | nM | 7.0 | Inhibition of Human Leukocyte Elastase (HLE) | 8176703 |
| Neutrophil elastase | Ki | = | 101.0 | nM | 7.0 | In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synth... | 7837246 |
| Neutrophil elastase | Ki | = | 101.0 | nM | 7.0 | Binding constant derived from inhibition of elastase catalyzed hydrolysis of syn... | 11312926 |
| Neutrophil elastase | Ki | = | 101.0 | nM | 7.0 | Inhibition of human HLE | 31377035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7837246 | 10.1021/jm00001a015 | Unchecked | 12 |
| 7837246 | 10.1021/jm00001a015 | Canis familiaris | 5 |
| 7837246 | 10.1021/jm00001a015 | Hamster | 5 |
| 7837246 | 10.1021/jm00001a015 | Rattus norvegicus | 4 |
| 33609656 | 10.1016/j.bmcl.2021.127849 | ADMET | 3 |
| 7837246 | 10.1021/jm00001a015 | Cricetinae gen. sp. | 3 |
| 8176703 | 10.1021/jm00035a004 | Cricetinae gen. sp. | 2 |
| 10669559 | 10.1021/jm990412m | Neutrophil elastase | 2 |
| 31377035 | 10.1016/j.bmcl.2019.07.033 | ADMET | 2 |
| 8176703 | 10.1021/jm00035a004 | Hamster | 1 |
| 8176703 | 10.1021/jm00035a004 | Canis familiaris | 1 |
| 7837246 | 10.1021/jm00001a015 | Neutrophil elastase | 1 |
| 8176703 | 10.1021/jm00035a004 | ADMET | 1 |
| 8176703 | 10.1021/jm00035a004 | Neutrophil elastase | 1 |
| 7837246 | 10.1021/jm00001a015 | ADMET | 1 |
| 11150162 | 10.1021/jm0004087 | ADMET | 1 |
| 11312926 | 10.1021/jm000410y | Neutrophil elastase | 1 |
| 11312926 | 10.1021/jm000410y | Cricetinae gen. sp. | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 31377035 | 10.1016/j.bmcl.2019.07.033 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine