Compound Detail
CHEMBL200494
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N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCC(N5CCOCC5)CC4)n3)cc2)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL200494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNYYRAYHKLIOCA-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
3.18
ALogP
8
HBA
2
HBD
110.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.17
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Osteoclast CHEMBL612548 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.17 | 6.17 | 670.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.19 | 5.19 | 6400.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1700.0 | nM | Rattus norvegicus |
| F | 48.0 | % | Rattus norvegicus |
| T1/2 | 5.333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Osteoclast | IC50 | = | 3.0 | nM | 8.52 | In vitro bone resorption in isolated rabbit osteoclasts | 16302794 |
| Cathepsin B | Ki | = | 670.0 | nM | 6.17 | Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat... | 16302794 |
| Cathepsin S | Ki | = | 6400.0 | nM | 5.19 | Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate | 16302794 |
| Procathepsin L | Ki | = | 16000.0 | nM | 4.8 | Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate | 16302794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302794 | 10.1021/jm058198r | Rattus norvegicus | 3 |
| 16302794 | 10.1021/jm058198r | Cathepsin K | 1 |
| 16302794 | 10.1021/jm058198r | Cathepsin B | 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