Compound Detail
CHEMBL4225367
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N#CC1(NC(=O)[C@H](Cc2ccc(O[C@@H]3CCNC3)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4225367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEMRDYZBKSHDEL-SXOMAYOGSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
3.61
ALogP
5
HBA
3
HBD
103.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Falcipain 2 CHEMBL5800 | IC50 | 5.8 | 5.8 | 1585.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.65 | 5.65 | 2241.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 5.57 | 5.57 | 2690.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.45 | 5.45 | 3583.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human cathepsin L | 29615344 |
| Falcipain 2 | IC50 | = | 1585.0 | nM | 5.8 | Inhibition of Plasmodium falciparum falcipain-2 | 29615344 |
| Cathepsin B | IC50 | = | 2241.0 | nM | 5.65 | Inhibition of human cathepsin B | 29615344 |
| Cathepsin K | IC50 | = | 2690.0 | nM | 5.57 | Inhibition of human cathepsin K | 29615344 |
| Cathepsin S | IC50 | = | 3583.0 | nM | 5.45 | Inhibition of human cathepsin S | 29615344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Cathepsin S | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Procathepsin L | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Cathepsin K | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Cathepsin B | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine