Compound Detail
CHEMBL3589919
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C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)nc2ccc(OC)cc12
Basic Information
| ChEMBL ID | CHEMBL3589919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIJDVXWTPINQAT-HKTKOARLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
671.0
MW (Da)
7.73
ALogP
6
HBA
3
HBD
86.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.62 | 6.62 | 240.9 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 240.9 | nM | 6.62 | Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as reduction ... | 26063305 |
| Trypanosoma brucei brucei | IC50 | = | 640.0 | nM | 6.19 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre... | 26063305 |
| ADMET | IC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against human WI38 cells by MTT assay | 26063305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26063305 | 10.1016/j.ejmech.2015.05.044 | Trypanosoma brucei brucei | 2 |
| 26063305 | 10.1016/j.ejmech.2015.05.044 | Unchecked | 2 |
| 26063305 | 10.1016/j.ejmech.2015.05.044 | Plasmodium falciparum | 2 |
| 26063305 | 10.1016/j.ejmech.2015.05.044 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine