Compound Detail
CHEMBL278134
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Cc1cccc(C(C)(C)c2nnc(C(=O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)C(C)C)o2)c1
Basic Information
| ChEMBL ID | CHEMBL278134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIGWFGHBXFZSQP-QHCPKHFHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
3.67
ALogP
9
HBA
2
HBD
146.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 8.86 | 8.8567 | 1.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 1.37 | nM | 8.86 | Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-V... | 11150162 |
| Neutrophil elastase | Ki | = | 1.37 | nM | 8.86 | Binding constant derived from inhibition of elastase catalyzed hydrolysis of syn... | 11312926 |
| Neutrophil elastase | Ki | = | 1.4 | nM | 8.85 | Inhibition of human neutrophil elastase | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11150162 | 10.1021/jm0004087 | Neutrophil elastase | 2 |
| 11312926 | 10.1021/jm000410y | Neutrophil elastase | 1 |
| 11312926 | 10.1021/jm000410y | Cricetinae gen. sp. | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine