Compound Detail
CHEMBL367192
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COc1ncc(/C=C/CO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c2cnc(OC)nc2OC)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(OC)n1
Basic Information
| ChEMBL ID | CHEMBL367192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPKOHFNESUMJAP-YTZFWGRHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
828.9
MW (Da)
1.07
ALogP
16
HBA
6
HBD
246.1
PSA (Ų)
0.08
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 8.4 | nM | 8.08 | Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falcipar... | 14695825 |
| Plasmepsin II | Ki | = | 13.0 | nM | 7.89 | 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