Compound Detail
CHEMBL3623712
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C[C@H]1[C@@H](OCCN(C)Cc2no[n+]([O-])c2C#N)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL3623712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEGVKKCEJMPWKD-HWDBZHCTSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
1.84
ALogP
10
HBA
0
HBD
126.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.64
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium berghei CHEMBL612653 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Aorta CHEMBL613606 | EC50 | 7.64 | 7.12 | 23.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium berghei | IC50 | = | 18.0 | nM | 7.75 | Antiplasmodial activity against Plasmodium berghei ANKA early trophozoite stage ... | 26367273 |
| Aorta | EC50 | = | 23.0 | nM | 7.64 | Vasodilatory activity in Wistar rat endothelium-denuded thoracic aorta assessed ... | 26367273 |
| Aorta | EC50 | = | 250.0 | nM | 6.6 | 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