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Compound Detail

CHEMBL4544872

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O=C(Nc1ccc(-n2ncc3cc(C(F)(F)F)ccc32)cc1)Nc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544872
Phase Preclinical
Structure Type MOL
InChI Key WCZLZZKSICSWFB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
6.71
ALogP
3
HBA
2
HBD
59.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14F6N4O
MW 464.37
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PLC
CHEMBL613522
 IC50 5.36 5.36 4340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PLC IC50 = 4340.0 nM 5.36 Cytotoxicity against human PLC cells 31306818

Literature References

PubMed DOI Target Context # Activities
31306818 10.1016/j.ejmech.2019.06.070 PLC 1

Data from ChEMBL 36 via Core Engine