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Compound Detail

CHEMBL2042790

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COc1cc(/C=C/C(=O)N/N=C/c2ccccc2O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2042790
Phase Preclinical
Structure Type MOL
InChI Key GKQOPFVJRIHQNW-UORBOEOWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.58
ALogP
6
HBA
2
HBD
89.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O5
MW 356.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.36

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 78800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 78800.0 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