Compound Detail
CHEMBL451154
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CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)Nc3ccnc4cc(Cl)ccc34)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL451154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROQPZJBGHCVYNR-DMSDRQESSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
695.3
MW (Da)
7.92
ALogP
8
HBA
1
HBD
120.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.52 | 5.3733 | 3022.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3022.31 | nM | 5.52 | Antimalarial activity against chloroquine,mefloquine-sensitive Plasmodium falcip... | 18637666 |
| Plasmodium falciparum | IC50 | = | 3506.06 | nM | 5.46 | Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 | 18637666 |
| Plasmodium falciparum | IC50 | = | 7191.35 | nM | 5.14 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 | 18637666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18637666 | 10.1021/jm800737y | Plasmodium falciparum | 5 |
Data from ChEMBL 36 via Core Engine