Compound Detail
CHEMBL3431358
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COc1ccc2ncc(F)c(CCN3CC[C@@H](NC(=O)c4cc5c(s4)CCC5)[C@@H](O)C3)c2n1.Cl
Basic Information
| ChEMBL ID | CHEMBL3431358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBERNOOPTZBPHS-ZFNKBKEPSA-N |
| Parent Compound | CHEMBL3546404 |
| Active Moiety | CHEMBL3546404 |
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
2.74
ALogP
7
HBA
2
HBD
87.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.3 | 6.975 | 50.1 | 4 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.0 | 6.75 | 100.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 6.0 | 5.425 | 1000.0 | 4 |
| Sterol 14-alpha demethylase CHEMBL1075110 | IC50 | 5.9 | 5.9 | 1258.9 | 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 | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine