Compound Detail
CHEMBL3236065
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Cc1cc(NC(=O)CCN)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 | CHEMBL3236065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVEUXOPBEVJAHQ-LLSAVZCHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
717.9
MW (Da)
2.51
ALogP
9
HBA
6
HBD
183.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.58
Ki 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.58 | 6.36 | 260.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | Ki | = | 2.3 | nM | 8.64 | Inhibition of Plasmodium falciparum plasmepsin 2 | 24631188 |
| Plasmodium falciparum | EC50 | = | 260.0 | nM | 6.58 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 by ... | 24631188 |
| Plasmodium falciparum | EC50 | = | 730.0 | nM | 6.14 | Antimalarial activity against chloroquine, mefloquine and pyrimethamine-resistan... | 24631188 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24631188 | 10.1016/j.bmcl.2014.02.051 | Plasmodium falciparum | 3 |
| 24631188 | 10.1016/j.bmcl.2014.02.051 | Plasmepsin II | 1 |
Data from ChEMBL 36 via Core Engine