Compound Detail
CHEMBL1791001
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CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL1791001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKYTUXGHFZQFLY-OGWOLHLISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
3.33
ALogP
4
HBA
3
HBD
100.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 3.3 | nM | 8.48 | Inhibition of human cathepsin L. | 9784105 |
| Cathepsin B | IC50 | = | 460.0 | nM | 6.34 | Inhibition of human cathepsin B | 9784105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9784105 | 10.1021/jm9803065 | Procathepsin L | 1 |
| 9784105 | 10.1021/jm9803065 | Cathepsin B | 1 |
| 9784105 | 10.1021/jm9803065 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine