Compound Detail
CHEMBL3093942
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#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL3093942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUEOZYQFUVCPBN-RBSFLKMASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
1.37
ALogP
6
HBA
1
HBD
116.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| A20 CHEMBL613850 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.9 | nM | 9.05 | 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 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24224654 | 10.1021/jm401528k | A20 | 1 |
| 24224654 | 10.1021/jm401528k | Unchecked | 1 |
| 24224654 | 10.1021/jm401528k | Cathepsin K | 1 |
| 24224654 | 10.1021/jm401528k | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine