Compound Detail
CHEMBL3623713
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C[C@H]1[C@@H](OCCN(C)Cc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL3623713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRDHNYFODPZXAK-MKRLGJPFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
2.80
ALogP
11
HBA
0
HBD
136.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.39
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium berghei CHEMBL612653 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Aorta CHEMBL613606 | EC50 | 6.39 | 5.455 | 410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium berghei | IC50 | = | 14.0 | nM | 7.85 | Antiplasmodial activity against Plasmodium berghei ANKA early trophozoite stage ... | 26367273 |
| Aorta | EC50 | = | 410.0 | nM | 6.39 | Vasodilatory activity in Wistar rat endothelium-denuded thoracic aorta assessed ... | 26367273 |
| Aorta | EC50 | = | 30000.0 | nM | 4.52 | Vasodilatory activity in Wistar rat endothelium-denuded thoracic aorta assessed ... | 26367273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26367273 | 10.1021/acs.jmedchem.5b01036 | Plasmodium berghei | 3 |
| 26367273 | 10.1021/acs.jmedchem.5b01036 | Aorta | 2 |
Data from ChEMBL 36 via Core Engine