Compound Detail
CHEMBL4171096
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Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5nccc(N6CCOCC6)n5)cc34)cc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4171096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIUXVQCYPYANMM-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
543.0
MW (Da)
6.04
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.05 | 5.8367 | 900.0 | 3 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 5.55 | 5.55 | 2790.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 900.0 | nM | 6.05 | Antiparasitic activity against Plasmodium falciparum D6 assessed as growth inhib... | 29049963 |
| Plasmodium falciparum | EC50 | = | 1200.0 | nM | 5.92 | Antiparasitic activity against Plasmodium falciparum C235 assessed as growth inh... | 29049963 |
| Trypanosoma brucei brucei | EC50 | = | 1400.0 | nM | 5.85 | Antiparasitic activity against Trypanosoma brucei brucei 427 after 48 hrs by Pre... | 29049963 |
| Leishmania major | EC50 | = | 2790.0 | nM | 5.55 | Antiparasitic activity against Leishmania major promastigotes after 44 hrs by al... | 29049963 |
| Plasmodium falciparum | EC50 | = | 2900.0 | nM | 5.54 | Antiparasitic activity against Plasmodium falciparum W2 assessed as growth inhib... | 29049963 |
| Trypanosoma cruzi | EC50 | = | 4800.0 | nM | 5.32 | Antiparasitic activity against Trypanosoma cruzi infected in mouse 3T3 cells ass... | 29049963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29049963 | 10.1016/j.ejmech.2017.10.007 | No relevant target | 3 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | Plasmodium falciparum | 3 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | Trypanosoma brucei brucei | 2 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | ADMET | 2 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | Trypanosoma cruzi | 2 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | Leishmania major | 2 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | Hepatocyte | 1 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | HepG2 | 1 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine