Compound Detail
CHEMBL363692
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O=C(C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)c1c(F)cc(F)cc1F)NC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL363692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDWHOWIMYBKFHZ-NSOVKSMOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
5.29
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 6.73 | 6.73 | 188.0 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 6.67 | 6.67 | 214.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 188.0 | nM | 6.73 | Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum | 15974592 |
| Plasmepsin II | Ki | = | 214.0 | nM | 6.67 | Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum | 15974592 |
| Cathepsin D | Ki | = | 3600.0 | nM | 5.44 | Inhibitory concentration against the human Cathepsin D | 15974592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15974592 | 10.1021/jm040884n | Plasmepsin I | 1 |
| 15974592 | 10.1021/jm040884n | Plasmepsin II | 1 |
| 15974592 | 10.1021/jm040884n | Cathepsin D | 1 |
| 15974592 | 10.1021/jm040884n | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine