Compound Detail
CHEMBL1288392
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C[C@H]1[C@@H](O[N+]2(CCO[C@H]3O[C@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.[Br-]
Basic Information
| ChEMBL ID | CHEMBL1288392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJNQDNIWNCFLGR-IANBKURKSA-M |
| Parent Compound | CHEMBL1618499 |
| Active Moiety | CHEMBL1618499 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
884.5
MW (Da)
7.80
ALogP
13
HBA
1
HBD
120.5
PSA (Ų)
0.18
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.71 | 7.48 | 19.6 | 2 |
| CHO CHEMBL613853 | IC50 | 7.13 | 7.13 | 74.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 19.62 | nM | 7.71 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 | 20971006 |
| Plasmodium falciparum | IC50 | = | 55.68 | nM | 7.25 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 | 20971006 |
| CHO | IC50 | = | 74.82 | nM | 7.13 | Cytotoxicity against CHO cells by MTT assay | 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