Compound Detail
CHEMBL3780946
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O=C(O[C@@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3780946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULTWFVLLKPONPF-NRFANRHFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
3.63
ALogP
7
HBA
0
HBD
93.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.91 | 5.91 | 1230.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.69 | 4.69 | 20300.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.49 | 4.49 | 32200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1200.0 | nM | 5.92 | Antiparasitic activity against chloroquine-resistant erythrocytic stage of Plasm... | 26922226 |
| Trypanosoma cruzi | IC50 | = | 1230.0 | nM | 5.91 | Antiparasitic activity against nifurtimox-sensitive amastigote stage of Trypanos... | 26922226 |
| MRC5 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human MRC5 cells assessed as cell viability after 4 to 7 da... | 26922226 |
| Leishmania infantum | IC50 | = | 20300.0 | nM | 4.69 | Antiparasitic activity against amastigote stage of Leishmania infantum MHOM/MA-B... | 26922226 |
| Trypanosoma brucei rhodesiense | IC50 | = | 32200.0 | nM | 4.49 | Antiparasitic activity against suramin-sensitive trypomastigote stage of Trypano... | 26922226 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26922226 | 10.1016/j.ejmech.2016.02.028 | Trypanosoma cruzi | 1 |
| 26922226 | 10.1016/j.ejmech.2016.02.028 | Leishmania infantum | 1 |
| 26922226 | 10.1016/j.ejmech.2016.02.028 | Trypanosoma brucei rhodesiense | 1 |
| 26922226 | 10.1016/j.ejmech.2016.02.028 | Plasmodium falciparum | 1 |
| 26922226 | 10.1016/j.ejmech.2016.02.028 | MRC5 | 1 |
| 26922226 | 10.1016/j.ejmech.2016.02.028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine