Compound Detail
CHEMBL200672
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)N1CCN(c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL200672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVHHYOKLNYKAAP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
4.35
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.29
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Osteoclast CHEMBL612548 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.29 | 6.29 | 510.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.1 | 5.1 | 7900.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 67.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.24 | min | Rattus norvegicus |
| MRT | 2.867 | hr | Rattus norvegicus |
| T1/2 | 2.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Osteoclast | IC50 | = | 13.0 | nM | 7.89 | In vitro bone resorption in isolated rabbit osteoclasts | 16302794 |
| Cathepsin B | Ki | = | 510.0 | nM | 6.29 | Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrat... | 16302794 |
| Cathepsin S | Ki | = | 7900.0 | nM | 5.1 | Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate | 16302794 |
| Procathepsin L | Ki | = | 11000.0 | nM | 4.96 | 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 | 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