Compound Detail
CHEMBL501972
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CNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL501972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFQZSFZGLACSHP-LPOYSWGPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
660.8
MW (Da)
3.27
ALogP
8
HBA
5
HBD
140.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.35
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 25.0 | nM | 7.6 | Inhibition of Plasmodium falciparum plasmepsin-2 | 18952439 |
| Plasmodium falciparum | EC50 | = | 450.0 | nM | 6.35 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 i... | 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 |
| 18952439 | 10.1016/j.bmc.2008.10.011 | Plasmodium falciparum | 1 |
| 18952439 | 10.1016/j.bmc.2008.10.011 | L6 | 1 |
Data from ChEMBL 36 via Core Engine