Compound Detail
CHEMBL4453528
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O=[N+]([O-])c1ccc(C(c2ccn(-c3ccc([N+](=O)[O-])cc3)c2)n2ccnc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4453528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQCLDMJATYRINL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
4.13
ALogP
7
HBA
0
HBD
109.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.63 | 5.63 | 2330.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.93 | 4.93 | 11840.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.75 | 4.75 | 17720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2330.0 | nM | 5.63 | Antiprotozoal activity against erythrocytic stage of Plasmodium falciparum K1 af... | 30615444 |
| Trypanosoma cruzi | IC50 | = | 3600.0 | nM | 5.44 | Antiprotozoal activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes infec... | 30615444 |
| Trypanosoma brucei rhodesiense | IC50 | = | 11840.0 | nM | 4.93 | Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... | 30615444 |
| Leishmania donovani | IC50 | = | 17720.0 | nM | 4.75 | Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 axenic amastig... | 30615444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Unchecked | 4 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Plasmodium falciparum | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Leishmania donovani | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Trypanosoma cruzi | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Trypanosoma brucei rhodesiense | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | L6 | 1 |
Data from ChEMBL 36 via Core Engine