Compound Detail
CHEMBL437538
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C/C=C1\NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)C(C)C)CCCNC(=O)Nc3cc(O)c(O)cc3C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O[C@H]2C)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL437538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHMMGTGXNPFNAJ-MVPXUFHVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
962.1
MW (Da)
0.15
ALogP
13
HBA
10
HBD
314.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Pancreatic elastase CHEMBL2096984 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | Ki | = | 12.0 | nM | 7.92 | Inhibition of human leukocyte elastase | 17470393 |
| Neutrophil elastase | IC50 | = | 180.0 | nM | 6.75 | Evaluated for the inhibition of Human Leukocyte Elastase (HLE) enzyme | 10476876 |
| Pancreatic elastase | IC50 | = | 260.0 | nM | 6.58 | Inhibition of porcine pancreatic elastase | 17470393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10476876 | 10.1016/s0960-894x(99)00408-4 | Neutrophil elastase | 1 |
| 17470393 | 10.1016/j.bmc.2007.03.082 | Neutrophil elastase | 1 |
| 17470393 | 10.1016/j.bmc.2007.03.082 | Pancreatic elastase | 1 |
Data from ChEMBL 36 via Core Engine