Compound Detail
CHEMBL529407
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O=[N+]([O-])c1ccc2nc(Nc3ccc(Cl)c(Cl)c3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL529407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAQUVGYCWDIOHP-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
495.1
MW (Da)
7.64
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Schistosoma mansoni CHEMBL612893 | EC50 | 7.07 | 6.6475 | 84.7 | 4 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.15 | 5.145 | 7040.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Schistosoma mansoni | EC50 | = | 84.7 | nM | 7.07 | Antischistosomal activity against adult stage of Schistosoma mansoni assessed as... | 34536671 |
| Schistosoma mansoni | EC50 | = | 201.0 | nM | 6.7 | Antischistosomal activity against juvenile stage of Schistosoma mansoni measured... | 34536671 |
| Schistosoma mansoni | EC50 | = | 380.0 | nM | 6.42 | Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... | 34536671 |
| Schistosoma mansoni | EC50 | = | 400.0 | nM | 6.4 | Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... | 34536671 |
| Plasmodium falciparum | EC50 | = | 7040.0 | nM | 5.15 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 7230.0 | nM | 5.14 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34536671 | 10.1016/j.ejmech.2021.113823 | Schistosoma mansoni | 16 |
| 34536671 | 10.1016/j.ejmech.2021.113823 | ADMET | 7 |
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 34536671 | 10.1016/j.ejmech.2021.113823 | TK6 | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 34536671 | 10.1016/j.ejmech.2021.113823 | HepG2 | 2 |
| 34536671 | 10.1016/j.ejmech.2021.113823 | Schistosoma japonicum | 2 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 34536671 | 10.1016/j.ejmech.2021.113823 | Schistosoma haematobium | 1 |
Data from ChEMBL 36 via Core Engine