Compound Detail
CHEMBL4112323
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CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL4112323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOVSNSDMRJVTMR-JOCHJYFZSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
4.66
ALogP
5
HBA
2
HBD
113.7
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 9.3 | 9.11 | 0.5 | 2 |
| Elastase, neutrophil expressed CHEMBL5465181 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Neutrophil elastase CHEMBL5156 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Myeloblastin CHEMBL3900 | IC50 | 6.43 | 6.43 | 367.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 0.5 | nM | 9.3 | ELANE inhibitor assay (human). (Biochemical assay using purified commercial huma... | - |
| Neutrophil elastase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of zymosan-stimulated ELANE activity in human plasma | - |
| Elastase, neutrophil expressed | IC50 | = | 4.0 | nM | 8.4 | ELANE inhibitor assay (hamster) | - |
| Neutrophil elastase | IC50 | = | 12.0 | nM | 7.92 | ELANE inhibitor assay (mouse) | - |
| Myeloblastin | IC50 | = | 367.0 | nM | 6.43 | PRTN3 inhibition assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5463722 | Unchecked | 15 |
| - | 10.6019/CHEMBL5303304 | U2OS | 6 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 5 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 5 |
| - | 10.6019/CHEMBL5463722 | Neutrophil elastase | 5 |
| - | 10.6019/CHEMBL5463722 | GABA-A receptor; anion channel | 3 |
| - | 10.6019/CHEMBL5463722 | Caspase-8 | 2 |
| - | 10.6019/CHEMBL5463722 | Caspase-7 | 2 |
| - | 10.6019/CHEMBL5463722 | Caspase-6 | 2 |
| - | 10.6019/CHEMBL5463722 | Caspase-5 | 2 |
| - | 10.6019/CHEMBL5463722 | Caspase-4 | 2 |
| - | 10.6019/CHEMBL5463722 | Caspase-3 | 2 |
| - | 10.6019/CHEMBL5463722 | Caspase-2 | 2 |
| - | 10.6019/CHEMBL5463722 | Caspase-1 | 2 |
| - | 10.6019/CHEMBL5463722 | Caspase-9 | 2 |
| - | 10.6019/CHEMBL5463722 | Kallikrein-1 | 2 |
| - | 10.6019/CHEMBL5463722 | Kallikrein-12 | 2 |
| - | 10.6019/CHEMBL5463722 | Caspase-10 | 2 |
| - | 10.6019/CHEMBL5463722 | Kallikrein-13 | 2 |
| - | 10.6019/CHEMBL5463722 | Chymase | 2 |
Data from ChEMBL 36 via Core Engine