Compound Detail
CHEMBL2058096
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C[C@H]1[C@@H](OCCNCCN2CCCCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2058096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDWAPAMNILLRNL-ZGLBVUPMSA-N |
| Parent Compound | CHEMBL2079029 |
| Active Moiety | CHEMBL2079029 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
3.29
ALogP
7
HBA
1
HBD
61.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.17 | 7.675 | 6.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 6.718 | nM | 8.17 | Antimalarial activity against asexual erythrocyte stage of chloroquine-sensitive... | 22750008 |
| Plasmodium falciparum | IC50 | = | 66.73 | nM | 7.18 | Antimalarial activity against asexual erythrocyte stage of chloroquine-resistant... | 22750008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22750008 | 10.1016/j.bmc.2012.06.014 | Plasmodium falciparum | 3 |
| 22750008 | 10.1016/j.bmc.2012.06.014 | CHO | 1 |
Data from ChEMBL 36 via Core Engine