Compound Detail
CHEMBL369831
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O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccc2c(c1)OCO2)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL369831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQPHDXFNFIMJRH-QSERKKIGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
792.8
MW (Da)
2.91
ALogP
12
HBA
6
HBD
194.5
PSA (Ų)
0.10
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 0.5 | nM | 9.3 | Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falcipar... | 14695825 |
| Plasmepsin II | Ki | = | 14.0 | nM | 7.85 | Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falcipa... | 14695825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14695825 | 10.1021/jm030933g | Plasmepsin I | 1 |
| 14695825 | 10.1021/jm030933g | Plasmepsin II | 1 |
| 14695825 | 10.1021/jm030933g | Cathepsin D | 1 |
| 14695825 | 10.1021/jm030933g | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine