Compound Detail
CHEMBL518284
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CCC[C@H](NC(=O)C(CC(C)C)NC(=O)c1ccc(-c2ccc(I)cc2)cc1)C(=O)C=[N+]=[N-]
Basic Information
| ChEMBL ID | CHEMBL518284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHNVOAVIDBRLFO-HMTLIYDFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
560.4
MW (Da)
4.26
ALogP
3
HBA
2
HBD
111.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human recombinant cathepsin S after 10 mins | 17535802 |
| Procathepsin L | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant cathepsin L after 10 mins | 17535802 |
| Cathepsin B | IC50 | = | 65.0 | nM | 7.19 | Inhibition of human recombinant cathepsin B after 10 mins | 17535802 |
| Dipeptidyl peptidase 1 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of human recombinant cathepsin C after 10 mins | 17535802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17535802 | 10.1074/jbc.m702615200 | Dipeptidyl peptidase 1 | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Cathepsin B | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Procathepsin L | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Cathepsin S | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Pro-cathepsin H | 1 |
Data from ChEMBL 36 via Core Engine