Compound Detail
CHEMBL1170521
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C[C@H]1[C@H](n2cc(-c3ccc(F)cc3)nn2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL1170521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIVSJHSNHHNFEF-DLQZLCHUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
4.46
ALogP
7
HBA
0
HBD
67.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.4 | nM | 8.85 | Antimalarial activity against chloroquine sensitive Plasmodium falciparum FCR-3 | 33508479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20538462 | 10.1016/j.bmcl.2010.05.074 | NON-PROTEIN TARGET | 2 |
| 20538462 | 10.1016/j.bmcl.2010.05.074 | DLD-1 | 1 |
| 20538462 | 10.1016/j.bmcl.2010.05.074 | HeLa | 1 |
| 20538462 | 10.1016/j.bmcl.2010.05.074 | SiHa | 1 |
| 20538462 | 10.1016/j.bmcl.2010.05.074 | B16 | 1 |
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine