Compound Detail
CHEMBL5285811
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C[C@H]1[C@H](N2CCN(C(=O)Nc3ccccc3)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 | CHEMBL5285811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLHUKTGQGWBCNH-VWWHWJSVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.04
ALogP
6
HBA
1
HBD
72.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.89 | 8.505 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.3 | nM | 8.89 | Antimalarial activity against Plasmodium falciparum NF54 | 33508479 |
| Plasmodium falciparum | IC50 | = | 7.5 | nM | 8.12 | Antimalarial activity against Plasmodium falciparum Dd2 | 33508479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine