Compound Detail
CHEMBL450980
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C[C@H]1[C@@H](CCN2CCC(C3CCN(CC[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL450980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQFNFXRWNFAZME-LNGJLCJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
757.1
MW (Da)
7.69
ALogP
10
HBA
0
HBD
80.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 9.34 | 9.34 | 0.5 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 0.46 | nM | 9.34 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 by... | 19136263 |
| HL-60 | IC50 | = | 400.0 | nM | 6.4 | Anticancer activity against human HL60 cells by MTT assay | 19136263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19136263 | 10.1016/j.bmc.2008.12.017 | HL-60 | 1 |
| 19136263 | 10.1016/j.bmc.2008.12.017 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine