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Compound Detail

CHEMBL1209282

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COc1ccc(-c2c(C#N)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209282
Phase Preclinical
Structure Type MOL
InChI Key UMPDQDNSPPOTEE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

329.3
MW (Da)
1.93
ALogP
4
HBA
0
HBD
86.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9F2N3O3
MW 329.26
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 12100.0 nM 4.92 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes 20634064

Literature References

PubMed DOI Target Context # Activities
20634064 10.1016/j.bmcl.2010.06.101 Trypanosoma cruzi 2
20634064 10.1016/j.bmcl.2010.06.101 No relevant target 1

Data from ChEMBL 36 via Core Engine