Compound Detail
CHEMBL3759841
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O=C(OCCNC12OC3C4C5CC(C6C5C3C61)C42)c1cccc(/C=C/[N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL3759841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYJJRJYMOJKDHC-GQCTYLIASA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
2.16
ALogP
6
HBA
1
HBD
90.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.43 | 141.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.58 | 4.52 | 26200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 141.0 | nM | 6.85 | Inhibition of voltage-gated calcium channel in Plasmodium flaciparum Dd2 cells a... | 26832222 |
| Unchecked | IC50 | = | 980.0 | nM | 6.01 | Inhibition of voltage-gated calcium channel in Wistar rat synaptoneurosomes afte... | 26832222 |
| Plasmodium falciparum | IC50 | = | 26200.0 | nM | 4.58 | Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum NF54... | 26832222 |
| Plasmodium falciparum | IC50 | = | 34500.0 | nM | 4.46 | Antiplasmodial activity against multidrug resistant Plasmodium falciparum Dd2 by... | 26832222 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26832222 | 10.1016/j.bmcl.2016.01.052 | Unchecked | 7 |
| 26832222 | 10.1016/j.bmcl.2016.01.052 | Plasmodium falciparum | 2 |
| 26832222 | 10.1016/j.bmcl.2016.01.052 | CHO | 1 |
Data from ChEMBL 36 via Core Engine