Compound Detail
CHEMBL1830323
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O=[N+]([O-])c1ccc(NCCCNC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1830323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPLUNIRIPRCWTP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
3.86
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.95 | 5.34 | 1130.0 | 2 |
| CHO CHEMBL613853 | IC50 | 5.1 | 5.1 | 8010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1130.0 | nM | 5.95 | Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum NF54... | 26832222 |
| CHO | IC50 | = | 8010.0 | nM | 5.1 | Cytotoxicity against CHO cells by MTT assay | 26832222 |
| Plasmodium falciparum | IC50 | = | 18780.0 | nM | 4.73 | Antiplasmodial activity against multidrug resistant Plasmodium falciparum Dd2 by... | 26832222 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21868136 | 10.1016/j.ejmech.2011.08.008 | Unchecked | 2 |
| 26832222 | 10.1016/j.bmcl.2016.01.052 | Unchecked | 2 |
| 26832222 | 10.1016/j.bmcl.2016.01.052 | Plasmodium falciparum | 2 |
| 21868136 | 10.1016/j.ejmech.2011.08.008 | Glutamate NMDA receptor | 1 |
| 26832222 | 10.1016/j.bmcl.2016.01.052 | CHO | 1 |
Data from ChEMBL 36 via Core Engine