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Compound Detail

CHEMBL1404654

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Cc1cc(C)n(CC(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1404654
Phase Preclinical
Structure Type MOL
InChI Key LLULZOSOUFKNIG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
3.41
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N3O3
MW 383.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.23

Activity Summary

IC50 1 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.78 4.78 16500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 16500.0 nM 4.78 Antitrypanosomal activity against trypomastigote form of Trypanosoma cruzi Tulah... 22018462

Literature References

PubMed DOI Target Context # Activities
22018462 10.1016/j.bmcl.2011.09.057 Trypanosoma cruzi 1
22018462 10.1016/j.bmcl.2011.09.057 No relevant target 1
22018462 10.1016/j.bmcl.2011.09.057 NIH3T3 1
22018462 10.1016/j.bmcl.2011.09.057 ADMET 1

Data from ChEMBL 36 via Core Engine