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Compound Detail

CHEMBL2042796

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COc1cc(/C=C/C(=O)N/N=C/c2ccccc2)cc([N+](=O)[O-])c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2042796
Phase Preclinical
Structure Type MOL
InChI Key BEALHAMHOUUVQH-DHELDDLOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.3
MW (Da)
2.47
ALogP
6
HBA
2
HBD
114.1
PSA (Ų)
0.36
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 C17H15N3O5
MW 341.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.1 4.1 79000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 79000.0 nM 4.1 Antitrypanosomal activity against bloodstream form of Trypanosoma cruzi Y trypom... 22727447

Literature References

PubMed DOI Target Context # Activities
22727447 10.1016/j.ejmech.2012.05.041 Trypanosoma cruzi 2
22727447 10.1016/j.ejmech.2012.05.041 J774 1

Data from ChEMBL 36 via Core Engine