Compound Detail
CHEMBL516292
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL516292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSOZEOMYHDEMKF-JRTVVOMVSA-N |
| Parent Compound | CHEMBL1078411 |
| Active Moiety | CHEMBL1078411 |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
2.18
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Myeloblastin CHEMBL5384 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cathepsin G CHEMBL4071 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Neutrophil elastase CHEMBL5156 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Cathepsin G CHEMBL5622 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant cathepsin C after 10 mins | 17535802 |
| Myeloblastin | IC50 | = | 140.0 | nM | 6.85 | Inhibition of proteinase-3 activation in beta-estradiol differentiated mouse Eco... | 17535802 |
| Cathepsin G | IC50 | = | 150.0 | nM | 6.82 | Blockade of cathepsin G processing in human U937 cells by densitometry | 17535802 |
| Neutrophil elastase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of neutrophil elastase activation in beta-estradiol differentiated mo... | 17535802 |
| Neutrophil elastase | IC50 | = | 220.0 | nM | 6.66 | Blockade of neutrophil elastase processing in human U937 cells after 7 days by f... | 17535802 |
| Cathepsin G | IC50 | = | 480.0 | nM | 6.32 | Inhibition of cathepsin G activation in beta-estradiol differentiated mouse EcoM... | 17535802 |
| Procathepsin L | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of human recombinant cathepsin L after 10 mins | 17535802 |
| Cathepsin S | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of human recombinant cathepsin S after 10 mins | 17535802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17535802 | 10.1074/jbc.m702615200 | Neutrophil elastase | 8 |
| 17535802 | 10.1074/jbc.m702615200 | Dipeptidyl peptidase 1 | 5 |
| 17535802 | 10.1074/jbc.m702615200 | Cathepsin G | 5 |
| 17535802 | 10.1074/jbc.m702615200 | Myeloblastin | 4 |
| 17535802 | 10.1074/jbc.m702615200 | U-937 | 2 |
| 17535802 | 10.1074/jbc.m702615200 | Unchecked | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Cathepsin B | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Procathepsin L | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Pro-cathepsin H | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine