Compound Detail
CHEMBL4227965
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N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4227965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMKTXPUXWGYQPX-VWLOTQADSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
4.05
ALogP
4
HBA
4
HBD
118.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2 CHEMBL5800 | IC50 | 6.72 | 6.72 | 192.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.6 | 6.6 | 253.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.31 | 6.31 | 494.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.96 | 5.96 | 1104.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 5.73 | 5.73 | 1870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2 | IC50 | = | 192.0 | nM | 6.72 | Inhibition of Plasmodium falciparum falcipain-2 | 29615344 |
| Cathepsin S | IC50 | = | 253.0 | nM | 6.6 | Inhibition of human cathepsin S | 29615344 |
| Procathepsin L | IC50 | = | 494.0 | nM | 6.31 | Inhibition of human cathepsin L | 29615344 |
| Cathepsin B | IC50 | = | 1104.0 | nM | 5.96 | Inhibition of human cathepsin B | 29615344 |
| Cathepsin K | IC50 | = | 1870.0 | nM | 5.73 | Inhibition of human cathepsin K | 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