Compound Detail
CHEMBL3093944
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Basic Information
| ChEMBL ID | CHEMBL3093944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVFKMBIJXLCCRG-ZIAGYGMSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.9
MW (Da)
0.08
ALogP
6
HBA
1
HBD
119.8
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 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| A20 CHEMBL613850 | IC50 | 6.68 | 6.68 | 208.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mi... | 24224654 |
| A20 | IC50 | = | 208.0 | nM | 6.68 | 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