Compound Detail
CHEMBL303493
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CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)c2ccc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1=O)C(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL303493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMFDRQRJXZTJHY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
753.2
MW (Da)
4.36
ALogP
9
HBA
3
HBD
177.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.03 | 8.03 | 9.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 9.4 | nM | 8.03 | Binding affinity against Elastase. | 10669559 |
| Neutrophil elastase | Ki | = | 9.4 | nM | 8.03 | In vitro inhibition constant (Ki) against human leukocyte elastase (HLE-catalyze... | 7837235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669559 | 10.1021/jm990412m | Neutrophil elastase | 2 |
| 7837235 | 10.1021/jm00001a028 | Cricetinae gen. sp. | 2 |
| 7837235 | 10.1021/jm00001a028 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine