Compound Detail
CHEMBL158605
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COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(C)=O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](O)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL158605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZABPDGVTVVSMNM-XMSQCOKXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
-0.99
ALogP
11
HBA
3
HBD
165.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.06 | 6.06 | 880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 880.0 | nM | 6.06 | In vitro antimalarial activity against Plasmodium falciparum | 12570385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570385 | 10.1021/jm0201971 | Plasmodium falciparum | 1 |
| 12570385 | 10.1021/jm0201971 | FM3A | 1 |
| 12570385 | 10.1021/jm0201971 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine