Compound Detail
CHEMBL4228861
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Basic Information
| ChEMBL ID | CHEMBL4228861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGWCBORIZBPTEG-QFIPXVFZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
3.26
ALogP
4
HBA
2
HBD
94.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2 CHEMBL5800 | IC50 | 7.64 | 7.64 | 23.1 | 1 |
| Cysteine protease falcipain-3 CHEMBL1697661 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 6.7 | 6.7 | 202.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.42 | 6.42 | 382.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.8 | 5.8 | 1591.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.56 | 5.56 | 2751.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2 | IC50 | = | 23.1 | nM | 7.64 | Inhibition of Plasmodium falciparum falcipain-2 | 29615344 |
| Cysteine protease falcipain-3 | IC50 | = | 117.0 | nM | 6.93 | Inhibition of Plasmodium falciparum falcipain-3 | 29615344 |
| Cathepsin K | IC50 | = | 202.0 | nM | 6.7 | Inhibition of human cathepsin K | 29615344 |
| Cathepsin S | IC50 | = | 382.0 | nM | 6.42 | Inhibition of human cathepsin S | 29615344 |
| Procathepsin L | IC50 | = | 1591.0 | nM | 5.8 | Inhibition of human cathepsin L | 29615344 |
| Cathepsin B | IC50 | = | 2751.0 | nM | 5.56 | Inhibition of human cathepsin B | 29615344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Unchecked | 4 |
| 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 | Cysteine protease falcipain-3 | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine