Compound Detail
CHEMBL345958
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O=[N+]([O-])c1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc([N+](=O)[O-])cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL345958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBWLGXCUQGWCGR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
632.2
MW (Da)
6.22
ALogP
9
HBA
1
HBD
120.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histidine-rich protein PFHRP-II CHEMBL1923 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.34 | 7.34 | 46.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histidine-rich protein PFHRP-II | IC50 | = | 15.0 | nM | 7.82 | In vitro inhibition of beta-hematin formation | 12570376 |
| Plasmodium falciparum | IC50 | = | 46.1 | nM | 7.34 | In vitro antimalarial activity against Plasmodium falciparum FcB1 | 12570376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570376 | 10.1021/jm020960r | No relevant target | 2 |
| 12570376 | 10.1021/jm020960r | Plasmodium falciparum | 1 |
| 12570376 | 10.1021/jm020960r | MRC5 | 1 |
| 12570376 | 10.1021/jm020960r | Histidine-rich protein PFHRP-II | 1 |
| 12570376 | 10.1021/jm020960r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine