Compound Detail
CHEMBL4228143
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CC(C)C[C@H](NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1
Basic Information
| ChEMBL ID | CHEMBL4228143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSXOUETVXVPOFT-QFIPXVFZSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.7
MW (Da)
1.17
ALogP
7
HBA
2
HBD
122.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
EC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Falcipain 2 CHEMBL5800 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.63 | 5.63 | 2320.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human cathepsin S | 29615344 |
| Cathepsin K | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human cathepsin K | 29615344 |
| Procathepsin L | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human cathepsin L | 29615344 |
| Falcipain 2 | IC50 | = | 57.0 | nM | 7.24 | Inhibition of Plasmodium falciparum falcipain-2 | 29615344 |
| Cathepsin B | IC50 | = | 2320.0 | nM | 5.63 | Inhibition of human cathepsin B | 29615344 |
| Plasmodium falciparum | EC50 | = | 2700.0 | nM | 5.57 | Antimalarial activity against Plasmodium falciparum infected in human erythrocyt... | 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 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine