Compound Detail
CHEMBL3134085
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CS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3134085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQDJTJALUUJGRB-RQZHXJHFSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.98
ALogP
5
HBA
3
HBD
90.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.28 | 7.1967 | 52.0 | 3 |
| Leishmania major CHEMBL612879 | EC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 20.0 | nM | 7.7 | Antiprotozoal activity against Trypanosoma brucei 427 assessed as growth inhibit... | 24910766 |
| Plasmodium falciparum | EC50 | = | 52.0 | nM | 7.28 | Antiprotozoal activity against Plasmodium falciparum D6 assessed as growth inhib... | 24910766 |
| Plasmodium falciparum | EC50 | = | 58.0 | nM | 7.24 | Antiprotozoal activity against chloroquine/mefloquine/pyrimethamine-resistant Pl... | 24910766 |
| Plasmodium falciparum | EC50 | = | 86.0 | nM | 7.07 | Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum W2 as... | 24910766 |
| Leishmania major | EC50 | = | 390.0 | nM | 6.41 | Antiprotozoal activity against promastigote stage of Leishmania major assessed a... | 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