Compound Detail
CHEMBL2171993
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
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL2171993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZBYJYKJCCEKMS-RTBURBONSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.33
ALogP
6
HBA
1
HBD
94.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.64 | 5.64 | 2290.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.51 | 5.51 | 3060.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 79.0 | % | Canis lupus familiaris |
| F | 41.0 | % | Rattus norvegicus |
| Fu | 0.45 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate pre... | 22984809 |
| Unchecked | IC50 | = | 126.0 | nM | 6.9 | Inhibition of osteoclastogenesis in human bone marrow-derived stem cells assesse... | 22984809 |
| Cathepsin S | IC50 | = | 2290.0 | nM | 5.64 | Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate... | 22984809 |
| Cathepsin B | IC50 | = | 3060.0 | nM | 5.51 | Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate pre... | 22984809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984809 | 10.1021/jm301119s | Unchecked | 2 |
| 22984809 | 10.1021/jm301119s | Canis familiaris | 2 |
| 22984809 | 10.1021/jm301119s | Rattus norvegicus | 2 |
| 22984809 | 10.1021/jm301119s | Liver microsomes | 2 |
| 22984809 | 10.1021/jm301119s | No relevant target | 2 |
| 22984809 | 10.1021/jm301119s | Plasma | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin B | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin S | 1 |
| 22984809 | 10.1021/jm301119s | Procathepsin L | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin K | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine