Compound Detail
CHEMBL260466
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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)CCCO)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL260466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CESMNUAMCVZDDZ-LNTPYEJRSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
6.40
ALogP
9
HBA
1
HBD
109.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.01 | 7.8533 | 9.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 9.77 | nM | 8.01 | Antimalarial activity against Plasmodium falciparum W2 | 18330976 |
| Plasmodium falciparum | IC50 | = | 15.64 | nM | 7.81 | Antimalarial activity against Plasmodium falciparum D6 | 18330976 |
| Plasmodium falciparum | IC50 | = | 18.15 | nM | 7.74 | Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 | 18330976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18330976 | 10.1021/jm701417a | Plasmodium falciparum | 6 |
Data from ChEMBL 36 via Core Engine