Compound Detail
CHEMBL275043
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CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccncc2)c1=O)C(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL275043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVIANZQCDOJOQO-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
3.93
ALogP
7
HBA
2
HBD
119.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.1 | 8.1 | 8.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 5229.03 | nM | Cricetinae |
| Cmax | 5939.68 | nM | Canis lupus familiaris |
| F | 45.0 | % | Eutheria |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Cricetinae |
| T1/2 | 0.8 | hr | Canis lupus familiaris |
| Tmax | 0.25 | hr | Cricetinae |
| 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 | = | 8.0 | nM | 8.1 | Inhibition of Human Leukocyte Elastase (HLE) | 8176703 |
| Neutrophil elastase | Ki | = | 8.0 | nM | 8.1 | Binding affinity against human leukocyte elastase (HLE) enzyme | 7932559 |
| Neutrophil elastase | Ki | = | 8.0 | nM | 8.1 | Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic su... | 8676347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932559 | 10.1021/jm00046a016 | Cricetinae gen. sp. | 4 |
| 7932559 | 10.1021/jm00046a016 | No relevant target | 3 |
| 7932559 | 10.1021/jm00046a016 | Hamster | 3 |
| 7932559 | 10.1021/jm00046a016 | Canis familiaris | 3 |
| 7932559 | 10.1021/jm00046a016 | ADMET | 2 |
| 8676347 | 10.1021/jm950684z | No relevant target | 2 |
| 8176703 | 10.1021/jm00035a004 | Neutrophil elastase | 1 |
| 8176703 | 10.1021/jm00035a004 | Cricetinae gen. sp. | 1 |
| 7932559 | 10.1021/jm00046a016 | Neutrophil elastase | 1 |
| 8676347 | 10.1021/jm950684z | Neutrophil elastase | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine