Compound Detail
CHEMBL3431368
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COc1ccc(S(=O)(=O)NCc2ccc(-c3ccc(CN(C)CCO)cc3)cc2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3431368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCMCIIVWNMSAIX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3546427 |
| Active Moiety | CHEMBL3546427 |
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
3.26
ALogP
5
HBA
2
HBD
78.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.4 | 6.3 | 39.8 | 3 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.5 | 5.5 | 3162.3 | 2 |
| Sterol 14-alpha demethylase CHEMBL1075110 | IC50 | 4.8 | 4.8 | 15848.9 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.8 | 4.7333 | 15848.9 | 3 |
| NIH3T3 CHEMBL614822 | IC50 | 4.8 | 4.8 | 15848.9 | 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 | Leishmania donovani | 4 |
| - | 10.6019/CHEMBL3430912 | Trypanosoma cruzi | 4 |
| - | 10.6019/CHEMBL3430912 | Trypanosoma brucei brucei | 2 |
| - | 10.6019/CHEMBL3430912 | HepG2 | 1 |
| - | 10.6019/CHEMBL3430912 | NIH3T3 | 1 |
| - | 10.6019/CHEMBL3430912 | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine