Compound Detail
CHEMBL503590
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COc1cccc(OC)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL503590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXPUZKDVSUQPJT-GBHWDNFXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
663.8
MW (Da)
2.63
ALogP
9
HBA
4
HBD
146.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 6.11 | 6.11 | 782.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 782.0 | nM | 6.11 | Inhibition of Plasmodium falciparum plasmepsin-2 | 18952439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18952439 | 10.1016/j.bmc.2008.10.011 | Plasmepsin II | 1 |
| 18952439 | 10.1016/j.bmc.2008.10.011 | Protease | 1 |
Data from ChEMBL 36 via Core Engine