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Compound Detail

CHEMBL3330526

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COc1ccc2cc(-c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330526
Phase Preclinical
Structure Type MOL
InChI Key QAOXZYGCIIGGAJ-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.3
MW (Da)
5.44
ALogP
3
HBA
0
HBD
52.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12F3NO3
MW 347.29
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
25240702 10.1016/j.ejmech.2014.08.073 MDA-MB-231 1
25240702 10.1016/j.ejmech.2014.08.073 A549 1
25240702 10.1016/j.ejmech.2014.08.073 HeLa 1

Data from ChEMBL 36 via Core Engine