Compound Detail
CHEMBL450997
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Basic Information
| ChEMBL ID | CHEMBL450997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVMLSILVSGOWGN-JTQLQIEISA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
372.2
MW (Da)
0.15
ALogP
3
HBA
2
HBD
108.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Cathepsin B CHEMBL4072 | IC50 | 5.53 | 5.53 | 2940.0 | 1 |
| Pro-cathepsin H CHEMBL2225 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 4.53 | 4.53 | 29500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human recombinant cathepsin C after 10 mins | 17535802 |
| Dipeptidyl peptidase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human Cathepsin C using Ala-4-[ 125 I]Phe-DMK as substrate preincu... | 34492551 |
| Cathepsin B | IC50 | = | 2940.0 | nM | 5.53 | Inhibition of human recombinant cathepsin B after 10 mins | 17535802 |
| Pro-cathepsin H | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of human recombinant cathepsin H after 10 mins | 17535802 |
| Procathepsin L | IC50 | = | 29500.0 | nM | 4.53 | Inhibition of human recombinant cathepsin L after 10 mins | 17535802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17535802 | 10.1074/jbc.m702615200 | Myeloblastin | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Cathepsin G | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Neutrophil elastase | 1 |
| 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 | Pro-cathepsin H | 1 |
| 17535802 | 10.1074/jbc.m702615200 | Cathepsin S | 1 |
| 34492551 | 10.1016/j.ejmech.2021.113818 | Dipeptidyl peptidase 1 | 1 |
Data from ChEMBL 36 via Core Engine