Compound Detail
CHEMBL1790999
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CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL1790999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGQCYIJCJZGOCQ-BOCKYXSRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
3.10
ALogP
4
HBA
3
HBD
108.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human cathepsin L. | 9784105 |
| Cathepsin B | IC50 | = | 110.0 | nM | 6.96 | 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