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Compound Detail

CHEMBL3137388

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CC(C)(C)OC(=O)N1CCN(C(=O)C(c2ccc(C#N)cc2)c2cccnc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3137388
Phase Preclinical
Structure Type MOL
InChI Key WEQUDZGXEZOQTH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.16
ALogP
5
HBA
0
HBD
86.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O3
MW 406.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.18 7.18 66.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 66.0 nM 7.18 DNDI: Chagas in vitro -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3137386 Trypanosoma cruzi 2
- 10.6019/CHEMBL3137386 L6 1
- 10.6019/CHEMBL3137386 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine