Compound Detail
CHEMBL177718
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C=CCO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL177718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFYYMZZPLBYLND-YNMRTIPJSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
0.40
ALogP
8
HBA
6
HBD
157.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 7.02 | 7.02 | 96.0 | 2 |
| Plasmepsin I CHEMBL4687 | Ki | 6.79 | 6.79 | 163.0 | 2 |
| Plasmepsin IV CHEMBL1741262 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 96.0 | nM | 7.02 | Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falcipa... | 14695825 |
| Plasmepsin II | Ki | = | 96.0 | nM | 7.02 | Inhibition constant against plasmepsin-2 of Plasmodium falciparum 10 min using 3... | 16162010 |
| Plasmepsin I | Ki | = | 163.0 | nM | 6.79 | Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falcipar... | 14695825 |
| Plasmepsin I | Ki | = | 163.0 | nM | 6.79 | Inhibition constant against plasmepsin-1 of Plasmodium falciparum, 10 min using ... | 16162010 |
| Plasmepsin IV | Ki | = | 5000.0 | nM | 5.3 | Inhibition constant against plasmepsin-4 of Plasmodium falciparum | 16162010 |
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 |
| 16162010 | 10.1021/jm050463l | Plasmepsin I | 1 |
| 16162010 | 10.1021/jm050463l | Plasmepsin II | 1 |
| 16162010 | 10.1021/jm050463l | Cathepsin D | 1 |
| 16162010 | 10.1021/jm050463l | Plasmepsin IV | 1 |
Data from ChEMBL 36 via Core Engine