Compound Detail
CHEMBL1288389
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C[C@H]1[C@@H](OCCN(CCNc2ccnc3cc(Cl)ccc23)CCO[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL1288389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKXIGCOCRXTTOU-LYCDMCBFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
842.5
MW (Da)
8.05
ALogP
13
HBA
1
HBD
120.5
PSA (Ų)
0.21
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.13 | 7.735 | 7.4 | 2 |
| CHO CHEMBL613853 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 7.37 | nM | 8.13 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 | 20971006 |
| CHO | IC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against CHO cells by MTT assay | 20971006 |
| Plasmodium falciparum | IC50 | = | 46.08 | nM | 7.34 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 | 20971006 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20971006 | 10.1016/j.bmcl.2010.09.130 | Plasmodium falciparum | 3 |
| 20971006 | 10.1016/j.bmcl.2010.09.130 | CHO | 1 |
| 20971006 | 10.1016/j.bmcl.2010.09.130 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine