Compound Detail
CHEMBL435740
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O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccsc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccsc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL435740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXDXOHWBGXPYCM-YTYKLZEWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
716.9
MW (Da)
3.58
ALogP
10
HBA
6
HBD
157.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin I CHEMBL4687 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Plasmepsin II CHEMBL4414 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin I | Ki | = | 1.3 | nM | 8.89 | Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falcipar... | 14695825 |
| Plasmepsin II | Ki | = | 15.0 | nM | 7.82 | 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