Compound Detail
CHEMBL100563
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
Basic Information
| ChEMBL ID | CHEMBL100563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXENQLUSOCKXDN-TXIPYEPDSA-N |
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
3.56
ALogP
7
HBA
3
HBD
143.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | Ki | 8.7 | 8.652 | 2.0 | 5 |
| Procathepsin L CHEMBL3837 | Ki | 7.41 | 7.41 | 39.0 | 3 |
| Cathepsin S CHEMBL2954 | Ki | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | Ki | = | 2.0 | nM | 8.7 | Inhibitory activity against Cathepsin K | 11677133 |
| Cathepsin K | Ki | = | 2.3 | nM | 8.64 | Affinity for human Cathepsin K | 12270191 |
| Cathepsin K | Ki | = | 2.3 | nM | 8.64 | In vitro inhibition of human Cathepsin K. | 11262083 |
| Cathepsin K | Ki | = | 2.3 | nM | 8.64 | Inhibition of cathepsin K | 9733481 |
| Cathepsin K | Ki | = | 2.3 | nM | 8.64 | Inhibition of cathepsin K (unknown origin) | 23350811 |
| Procathepsin L | Ki | = | 39.0 | nM | 7.41 | Affinity for human Cathepsin L | 12270191 |
| Procathepsin L | Ki | = | 39.0 | nM | 7.41 | Inhibition of human Cathepsin L | 11262083 |
| Procathepsin L | Ki | = | 39.0 | nM | 7.41 | Inhibition of cathepsin L | 9733481 |
| Cathepsin S | Ki | = | 90.0 | nM | 7.05 | Inhibition of human Cathepsin S | 11262083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270191 | 10.1016/s0960-894x(02)00619-4 | Cathepsin K | 1 |
| 12270191 | 10.1016/s0960-894x(02)00619-4 | Cathepsin B | 1 |
| 12270191 | 10.1016/s0960-894x(02)00619-4 | Procathepsin L | 1 |
| 11262083 | 10.1021/jm000320t | Cathepsin K | 1 |
| 11262083 | 10.1021/jm000320t | Cathepsin B | 1 |
| 11262083 | 10.1021/jm000320t | Cathepsin S | 1 |
| 11262083 | 10.1021/jm000320t | Procathepsin L | 1 |
| 11677133 | 10.1016/s0960-894x(01)00600-x | Cathepsin K | 1 |
| 9733481 | 10.1021/jm980295f | Cathepsin K | 1 |
| 9733481 | 10.1021/jm980295f | Cathepsin B | 1 |
| 9733481 | 10.1021/jm980295f | Procathepsin L | 1 |
| 23350811 | 10.1021/jm3013932 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine