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Compound Detail

CHEMBL3319016

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CCOC(=O)c1cc2c(n1CC)C(=O)C(Br)=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319016
Phase Preclinical
Structure Type MOL
InChI Key DAIDRHNIKRAVLU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.1
MW (Da)
2.34
ALogP
5
HBA
0
HBD
65.4
PSA (Ų)
0.80
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 C13H12BrNO4
MW 326.15
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 530.0 nM 6.28 Trypanocidal activity against Trypanosoma cruzi Y epimastigotes infected in mous... 25008454

Literature References

PubMed DOI Target Context # Activities
25008454 10.1016/j.bmcl.2014.06.044 Trypanosoma cruzi 2
25008454 10.1016/j.bmcl.2014.06.044 J774 1

Data from ChEMBL 36 via Core Engine