Compound Detail
CHEMBL3236061
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Cc1cccc(CNc2cc(C)c(OCC(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@H]3c4ccccc4C[C@H]3O)c(C)c2)n1
Basic Information
| ChEMBL ID | CHEMBL3236061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEVHOUYASWHPFV-JVGGRAFQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
752.0
MW (Da)
4.54
ALogP
9
HBA
5
HBD
153.1
PSA (Ų)
0.13
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 4.4 | nM | 8.36 | Inhibition of Plasmodium falciparum plasmepsin 2 | 24631188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24631188 | 10.1016/j.bmcl.2014.02.051 | Plasmepsin II | 1 |
| 24631188 | 10.1016/j.bmcl.2014.02.051 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine