Compound Detail
CHEMBL141793
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CCCCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)N[C@H](C#N)COCc1cccc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL141793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDRWKUPAXMUPEL-PKTZIBPZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
3.14
ALogP
5
HBA
3
HBD
128.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 7.45 | 7.45 | 35.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 35.7 | nM | 7.45 | Inhibitory activity against recombinant human cathepsin B (cat B) expressed in b... | 11741472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11741472 | 10.1021/jm010206q | Cathepsin B | 1 |
| 30473362 | 10.1016/j.bmc.2018.10.017 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine