Compound Detail
CHEMBL2179001
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NCCCNCCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2179001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQLQTJVXHKDLGS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2221220 |
| Active Moiety | CHEMBL2221220 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
2.82
ALogP
7
HBA
4
HBD
105.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.24 | 5.24 | 5790.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.15 | 5.15 | 7050.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.62 | 4.62 | 24100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 450.0 | nM | 6.35 | Antitrypanosomal activity against trypomastigote form of Trypanosoma brucei rhod... | 23153330 |
| Leishmania donovani | IC50 | = | 5790.0 | nM | 5.24 | Antitrypanosomal activity against axenic amastigote form of Leishmania donovani ... | 23153330 |
| L6 | IC50 | = | 7050.0 | nM | 5.15 | Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ... | 23153330 |
| Trypanosoma cruzi | IC50 | = | 24100.0 | nM | 4.62 | Antitrypanosomal activity against intracellular amastigote form of Trypanosoma c... | 23153330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23153330 | 10.1021/jm301112z | Unchecked | 4 |
| 23153330 | 10.1021/jm301112z | Trypanothione reductase | 2 |
| 23153330 | 10.1021/jm301112z | Leishmania donovani | 2 |
| 23153330 | 10.1021/jm301112z | L6 | 1 |
| 23153330 | 10.1021/jm301112z | Trypanosoma cruzi | 1 |
| 23153330 | 10.1021/jm301112z | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine