Compound Detail
CHEMBL197440
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N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCN(CC(F)(F)F)CC4)cc3)cc2)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL197440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZGHRTWMPBASBD-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
3.29
ALogP
6
HBA
2
HBD
122.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.21
IC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL3349 | Ki | 8.21 | 8.21 | 6.1 | 1 |
| Osteoclast CHEMBL612548 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.27 | 6.27 | 540.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.26 | 5.26 | 5500.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 4.25 | 4.25 | 56000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1200.0 | nM | Rattus norvegicus |
| MRT | 0.65 | hr | Rattus norvegicus |
| T1/2 | 0.7667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 6.1 | nM | 8.21 | Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate | 16302794 |
| Osteoclast | IC50 | = | 320.0 | nM | 6.5 | In vitro bone resorption in isolated rabbit osteoclasts | 16302794 |
| Procathepsin L | Ki | = | 540.0 | nM | 6.27 | Inhibitory constant against human cathepsin L using Z-Phe-Arg-AMC substrate | 16302794 |
| Cathepsin S | Ki | = | 5500.0 | nM | 5.26 | Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate | 16302794 |
| Cathepsin B | Ki | = | 56000.0 | nM | 4.25 | Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat... | 16302794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302794 | 10.1021/jm058198r | Rattus norvegicus | 5 |
| 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