Compound Detail
CHEMBL3134003
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CC(=O)N1C(=O)/C(=C(\Nc2ccc(CN3CCCCC3)cc2)c2ccccc2)c2cc([N+](=O)[O-])ccc21
Basic Information
| ChEMBL ID | CHEMBL3134003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDCFWYMDJSXSMQ-DQSJHHFOSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
5.45
ALogP
6
HBA
1
HBD
95.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.6 | 6.56 | 249.0 | 4 |
| Leishmania major CHEMBL612879 | EC50 | 5.97 | 5.83 | 1080.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 130.0 | nM | 6.89 | Antiprotozoal activity against Trypanosoma brucei 427 assessed as growth inhibit... | 24910766 |
| Plasmodium falciparum | EC50 | = | 249.0 | nM | 6.6 | Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum C2B a... | 24910766 |
| Plasmodium falciparum | EC50 | = | 271.0 | nM | 6.57 | Antiprotozoal activity against chloroquine/mefloquine/pyrimethamine-resistant Pl... | 24910766 |
| Plasmodium falciparum | EC50 | = | 275.0 | nM | 6.56 | Antiprotozoal activity against Plasmodium falciparum D6 assessed as growth inhib... | 24910766 |
| Plasmodium falciparum | EC50 | = | 307.0 | nM | 6.51 | Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum W2 as... | 24910766 |
| Leishmania major | EC50 | = | 1080.0 | nM | 5.97 | Antiprotozoal activity against promastigote stage of Leishmania major assessed a... | 24910766 |
| Leishmania major | EC50 | = | 2040.0 | nM | 5.69 | Antiprotozoal activity against intracellular amastigote stage of Leishmania majo... | 24910766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24910766 | 10.1039/c4md00045e | Plasmodium falciparum | 4 |
| 24910766 | 10.1039/c4md00045e | Leishmania major | 2 |
| 24910766 | 10.1039/c4md00045e | HepG2 | 1 |
| 24910766 | 10.1039/c4md00045e | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine