Compound Detail
CHEMBL209293
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
CCC[C@H](NC(=O)C1(NC(=O)c2ccc(N(C)C)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
Basic Information
| ChEMBL ID | CHEMBL209293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRIMMJTYAWYVEL-FQEVSTJZSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
4.00
ALogP
8
HBA
2
HBD
130.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.02
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 9.02 | 9.02 | 0.9 | 2 |
| Osteoclast CHEMBL612548 | IC50 | 6.89 | 6.885 | 130.0 | 2 |
| Cathepsin S CHEMBL2954 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.14 | 6.14 | 730.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.02 | 6.02 | 960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 0.95 | nM | 9.02 | Inhibition of human cathepsin K | 16546382 |
| Cathepsin K | Ki | = | 0.95 | nM | 9.02 | Inhibition of human recombinant cathepsin K | 18053726 |
| Osteoclast | IC50 | = | 130.0 | nM | 6.89 | Inhibition of bovine bone resorption in rabbit osteoclasts | 18053726 |
| Osteoclast | IC50 | = | 132.0 | nM | 6.88 | Inhibition of bovine bone resorption by rabbit osteoclasts | 16546382 |
| Cathepsin S | Ki | = | 700.0 | nM | 6.16 | Inhibition of human cathepsin S | 16546382 |
| Cathepsin B | Ki | = | 730.0 | nM | 6.14 | Inhibition of human cathepsin B | 16546382 |
| Procathepsin L | Ki | = | 960.0 | nM | 6.02 | Inhibition of human cathepsin L | 16546382 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16546382 | 10.1016/j.bmcl.2006.03.001 | Cathepsin K | 1 |
| 16546382 | 10.1016/j.bmcl.2006.03.001 | Cathepsin B | 1 |
| 16546382 | 10.1016/j.bmcl.2006.03.001 | Procathepsin L | 1 |
| 16546382 | 10.1016/j.bmcl.2006.03.001 | Cathepsin S | 1 |
| 16546382 | 10.1016/j.bmcl.2006.03.001 | Osteoclast | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Osteoclast | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine