Compound Detail
CHEMBL285231
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Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C)o2)c1
Basic Information
| ChEMBL ID | CHEMBL285231 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | FPGAGACTKJTPFT-MYKRZTLLSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
4.23
ALogP
8
HBA
2
HBD
143.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 10.6 | 10.6 | 0.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 0.025 | nM | 10.6 | Inhibition of human neutrophil elastase HNE, hydrolysis of MeO-Suc-Ala-Ala-Pro-V... | 11150162 |
| Neutrophil elastase | Ki | = | 0.025 | nM | 10.6 | Binding constant derived from inhibition of elastase catalyzed hydrolysis of syn... | 11312926 |
| Neutrophil elastase | Ki | = | 0.025 | nM | 10.6 | Inhibition of human neutrophil elastase | 18053726 |
| Neutrophil elastase | Ki | = | 0.025 | nM | 10.6 | Inhibition of human neutrophil elastase | 21413808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 3 |
| 11150162 | 10.1021/jm0004087 | Neutrophil elastase | 1 |
| 11312926 | 10.1021/jm000410y | Neutrophil elastase | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Neutrophil elastase | 1 |
| 21413808 | 10.1021/jm1013693 | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine