Compound Detail
CHEMBL3780533
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O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)O[C@@H](Cn1ccnc1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL3780533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIBZKROZQXTODK-VWLOTQADSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
4.57
ALogP
7
HBA
1
HBD
92.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.76 | 5.76 | 1720.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.58 | 4.58 | 26500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 1720.0 | nM | 5.76 | Antiparasitic activity against nifurtimox-sensitive amastigote stage of Trypanos... | 26922226 |
| Plasmodium falciparum | IC50 | = | 4000.0 | nM | 5.4 | Antiparasitic activity against chloroquine-resistant erythrocytic stage of Plasm... | 26922226 |
| MRC5 | IC50 | = | 26500.0 | nM | 4.58 | Cytotoxicity against human MRC5 cells assessed as cell viability after 4 to 7 da... | 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