Compound Detail
CHEMBL578159
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
Basic Information
| ChEMBL ID | CHEMBL578159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMJFQUMKCMNFSX-UHFFFAOYSA-N |
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
336.2
MW (Da)
2.98
ALogP
6
HBA
1
HBD
79.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 5.16 | 5.16 | 6918.3 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
| Kallikrein-4 CHEMBL4446 | IC50 | 5.01 | 5.01 | 9772.4 | 1 |
| Cathepsin Z CHEMBL4160 | IC50 | 4.83 | 4.83 | 14791.1 | 1 |
| Caspase-1 CHEMBL4801 | IC50 | 4.79 | 4.79 | 16218.1 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 4.57 | 4.57 | 26915.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.19 | 4.19 | 64565.4 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 4.07 | 4.07 | 85113.8 | 1 |
| Chymase CHEMBL4068 | IC50 | 4.05 | 4.05 | 89125.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 13.0 | nM | 7.89 | Inhibition of Trypanosoma cruzi cruzain after 15 mins | 19908842 |
| Dipeptidyl peptidase 1 | IC50 | = | 6918.31 | nM | 5.16 | Inhibition of human Cathepsin C | 19908842 |
| Procathepsin L | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of human Cathepsin L | 19908842 |
| Kallikrein-4 | IC50 | = | 9772.37 | nM | 5.01 | Inhibition of human Kallikrein 4 | 19908842 |
| Cathepsin Z | IC50 | = | 14791.08 | nM | 4.83 | Inhibition of human Cathepsin X/Z | 19908842 |
| Caspase-1 | IC50 | = | 16218.1 | nM | 4.79 | Inhibition of human Caspase 1 | 19908842 |
| Cathepsin S | IC50 | = | 26915.35 | nM | 4.57 | Inhibition of human Cathepsin S | 19908842 |
| Unchecked | IC50 | = | 64565.42 | nM | 4.19 | Inhibition of human Chymotrypsin | 19908842 |
| Neutrophil elastase | IC50 | = | 85113.8 | nM | 4.07 | Inhibition of human Elastase | 19908842 |
| Chymase | IC50 | = | 89125.09 | nM | 4.05 | Inhibition of human Chymase | 19908842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19908842 | 10.1021/jm901069a | Cruzipain | 1 |
| 19908842 | 10.1021/jm901069a | Caspase-1 | 1 |
| 19908842 | 10.1021/jm901069a | Dipeptidyl peptidase 1 | 1 |
| 19908842 | 10.1021/jm901069a | Procathepsin L | 1 |
| 19908842 | 10.1021/jm901069a | Cathepsin S | 1 |
| 19908842 | 10.1021/jm901069a | Cathepsin Z | 1 |
| 19908842 | 10.1021/jm901069a | Matrix metalloproteinase-14 | 1 |
| 19908842 | 10.1021/jm901069a | Cathepsin G | 1 |
| 19908842 | 10.1021/jm901069a | Chymase | 1 |
| 19908842 | 10.1021/jm901069a | Unchecked | 1 |
| 19908842 | 10.1021/jm901069a | Neutrophil elastase | 1 |
| 19908842 | 10.1021/jm901069a | Kallikrein-4 | 1 |
Data from ChEMBL 36 via Core Engine