Compound Detail
CHEMBL452725
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Cc1cc(NCc2ccncc2)cc(C)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 | CHEMBL452725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZKUFQZJJUVPHA-CTRNRRKFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
737.9
MW (Da)
4.23
ALogP
9
HBA
5
HBD
153.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.31
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 6.0 | nM | 8.22 | Inhibition of Plasmodium falciparum plasmepsin-2 | 18952439 |
| Plasmodium falciparum | EC50 | = | 490.0 | nM | 6.31 | 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