Compound Detail
CHEMBL3093824
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N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)N2CC3(COC3)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL3093824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKDNOHRRHGRQHY-KZNAEPCWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
0.89
ALogP
6
HBA
1
HBD
116.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| A20 CHEMBL613850 | IC50 | 6.61 | 6.61 | 248.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 4.65 | 4.65 | 22200.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.53 | 4.53 | 29700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mi... | 24224654 |
| A20 | IC50 | = | 248.0 | nM | 6.61 | Inhibition of ovalbumin-induced antigen presentation in mouse A20 cells treated ... | 24224654 |
| Procathepsin L | IC50 | = | 22200.0 | nM | 4.65 | Inhibition of human cathepsin-L using Z-Val-Val-Arg-AMC as substrate up to 20 mi... | 24224654 |
| Cathepsin B | IC50 | = | 29700.0 | nM | 4.53 | Inhibition of human cathepsin-B using Z-Val-Val-Arg-AMC as substrate up to 20 mi... | 24224654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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