Compound Detail
CHEMBL3431082
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N#Cc1cccc(Nc2nccc(N3CCC(NS(=O)(=O)c4cccc(C#N)c4)CC3)n2)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3431082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEXSJCJYQRLZDZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3546496 |
| Active Moiety | CHEMBL3546496 |
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
2.91
ALogP
8
HBA
2
HBD
134.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.2 | 5.4667 | 631.0 | 3 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.8 | 5.225 | 1584.9 | 4 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.2 | 5.2 | 6309.6 | 2 |
| Sterol 14-alpha demethylase CHEMBL1075110 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.3 | 4.3 | 50118.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3430912 | Trypanosoma cruzi | 4 |
| - | 10.6019/CHEMBL3430912 | Leishmania donovani | 4 |
| - | 10.6019/CHEMBL3430912 | Trypanosoma brucei brucei | 2 |
| - | 10.6019/CHEMBL3430912 | HepG2 | 1 |
| - | 10.6019/CHEMBL3430912 | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine