Compound Detail
CHEMBL3601442
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COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)c2c1
Basic Information
| ChEMBL ID | CHEMBL3601442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBAQHIKTOFDTQI-XJNKMPFGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
5.13
ALogP
10
HBA
1
HBD
108.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.05 | 8.035 | 8.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 8.95 | nM | 8.05 | Antimalarial activity against Plasmodium falciparum 3D7 assessed as inhibition o... | 25913864 |
| Plasmodium falciparum | IC50 | = | 9.59 | nM | 8.02 | Antimalarial activity against Plasmodium falciparum FcB1 | 25913864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25913864 | 10.1016/j.bmc.2015.04.017 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine