Compound Detail
CHEMBL198802
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CN1CCC[C@H]1COc1ccc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL198802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSDBGHFCFNNHLR-DEOSSOPVSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
3.90
ALogP
5
HBA
2
HBD
94.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.23
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Osteoclast CHEMBL612548 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.23 | 6.23 | 590.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Osteoclast | IC50 | = | 24.0 | nM | 7.62 | In vitro bone resorption in isolated rabbit osteoclasts | 16302794 |
| Cathepsin B | Ki | = | 590.0 | nM | 6.23 | Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat... | 16302794 |
| Procathepsin L | Ki | = | 4000.0 | nM | 5.4 | Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate | 16302794 |
| Cathepsin S | Ki | = | 10000.0 | nM | 5.0 | Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate | 16302794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302794 | 10.1021/jm058198r | Cathepsin B | 1 |
| 16302794 | 10.1021/jm058198r | Cathepsin K | 1 |
| 16302794 | 10.1021/jm058198r | Procathepsin L | 1 |
| 16302794 | 10.1021/jm058198r | Cathepsin S | 1 |
| 16302794 | 10.1021/jm058198r | Osteoclast | 1 |
Data from ChEMBL 36 via Core Engine