Compound Detail
CHEMBL271004
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CCCC[C@H](NC(=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
Basic Information
| ChEMBL ID | CHEMBL271004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLXIOLKMPAPISS-PMACEKPBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
4.10
ALogP
9
HBA
2
HBD
153.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 1.0 | nM | 9.0 | Inhibition of human recombinant cathepsin L | 18053726 |
| Cathepsin B | Ki | = | 2.0 | nM | 8.7 | Inhibition of human liver cathepsin B | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Cathepsin K | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Cathepsin B | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Procathepsin L | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine