Compound Detail
CHEMBL258800
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CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCCNCCN(C)C)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL258800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQWLGECKWNMUSC-QAUYXBRCSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
676.9
MW (Da)
6.56
ALogP
10
HBA
1
HBD
104.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.73 | 7.4533 | 18.5 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 18.51 | nM | 7.73 | Antimalarial activity against Plasmodium falciparum W2 | 18330976 |
| Plasmodium falciparum | IC50 | = | 46.77 | nM | 7.33 | Antimalarial activity against Plasmodium falciparum D6 | 18330976 |
| Plasmodium falciparum | IC50 | = | 49.67 | nM | 7.3 | Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 | 18330976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18330976 | 10.1021/jm701417a | Plasmodium falciparum | 6 |
| 18330976 | 10.1021/jm701417a | Liver microsomes | 1 |
| 18330976 | 10.1021/jm701417a | Liver | 1 |
Data from ChEMBL 36 via Core Engine