Compound Detail
CHEMBL2368566
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O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2368566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAILNONEKASNSH-ZEQRLZLVSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.79
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 7.18 | 6.8433 | 65.6 | 3 |
| Procathepsin L CHEMBL3837 | IC50 | 7.08 | 6.8167 | 83.7 | 3 |
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 6.4 | 6.4 | 397.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 65.6 | nM | 7.18 | Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate after 30 mi... | 23608763 |
| Cathepsin B | IC50 | = | 65.6 | nM | 7.18 | Inhibition of cathepsin B (unknown origin) using RR-AMC as substrate preincubate... | 27318120 |
| Procathepsin L | IC50 | = | 83.7 | nM | 7.08 | Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate after 30 ... | 23608763 |
| Procathepsin L | IC50 | = | 83.7 | nM | 7.08 | Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate preincuba... | 27318120 |
| Calpain-1 catalytic subunit | IC50 | = | 397.1 | nM | 6.4 | Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated fo... | 27318120 |
| Procathepsin L | IC50 | = | 510.0 | nM | 6.29 | Inhibition of human liver cathepsin L after 30 mins by fluorometric end-point as... | 19419206 |
| Cathepsin B | IC50 | = | 680.0 | nM | 6.17 | Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point as... | 19419206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19419206 | 10.1021/jm8014734 | Cathepsin B | 1 |
| 19419206 | 10.1021/jm8014734 | Procathepsin L | 1 |
| 19419206 | 10.1021/jm8014734 | Pro-cathepsin H | 1 |
| 19419206 | 10.1021/jm8014734 | Cathepsin D | 1 |
| 23608763 | 10.1016/j.bmcl.2013.03.106 | Procathepsin L | 1 |
| 23608763 | 10.1016/j.bmcl.2013.03.106 | Cathepsin B | 1 |
| 27318120 | 10.1016/j.ejmech.2016.06.008 | Calpain-1 catalytic subunit | 1 |
| 27318120 | 10.1016/j.ejmech.2016.06.008 | Cathepsin B | 1 |
| 27318120 | 10.1016/j.ejmech.2016.06.008 | Procathepsin L | 1 |
| 36270087 | 10.1016/j.ejmech.2022.114851 | Procathepsin L | 1 |
| 36270087 | 10.1016/j.ejmech.2022.114851 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine