Compound Detail
CHEMBL3093826
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
CC1CCN(C(=O)[C@@H]2C[C@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL3093826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJZKURYVZRISEA-VAMGGRTRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
2.29
ALogP
5
HBA
1
HBD
107.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| A20 CHEMBL613850 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mi... | 24224654 |
| A20 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of ovalbumin-induced antigen presentation in mouse A20 cells treated ... | 24224654 |
| Cathepsin B | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mi... | 24224654 |
| Procathepsin L | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mi... | 24224654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24224654 | 10.1021/jm401528k | ADMET | 1 |
| 24224654 | 10.1021/jm401528k | Cathepsin B | 1 |
| 24224654 | 10.1021/jm401528k | Procathepsin L | 1 |
| 24224654 | 10.1021/jm401528k | A20 | 1 |
| 24224654 | 10.1021/jm401528k | Cathepsin K | 1 |
| 24224654 | 10.1021/jm401528k | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine