Compound Detail
CHEMBL3134086
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O=C1Nc2ccc(NS(=O)(=O)c3ccccc3)cc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3134086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDZPZHJIXIXGEU-MVJHLKBCSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
6.41
ALogP
5
HBA
3
HBD
90.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.09 | 6.955 | 82.0 | 4 |
| Leishmania major CHEMBL612879 | EC50 | 6.07 | 5.895 | 850.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 10.0 | nM | 8.0 | Antiprotozoal activity against Trypanosoma brucei 427 assessed as growth inhibit... | 24910766 |
| Plasmodium falciparum | EC50 | = | 82.0 | nM | 7.09 | Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum C2B a... | 24910766 |
| Plasmodium falciparum | EC50 | = | 107.0 | nM | 6.97 | Antiprotozoal activity against Plasmodium falciparum D6 assessed as growth inhib... | 24910766 |
| Plasmodium falciparum | EC50 | = | 120.0 | nM | 6.92 | Antiprotozoal activity against chloroquine/mefloquine/pyrimethamine-resistant Pl... | 24910766 |
| Plasmodium falciparum | EC50 | = | 144.0 | nM | 6.84 | Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum W2 as... | 24910766 |
| Leishmania major | EC50 | = | 850.0 | nM | 6.07 | Antiprotozoal activity against promastigote stage of Leishmania major assessed a... | 24910766 |
| Leishmania major | EC50 | = | 1910.0 | nM | 5.72 | 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