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Compound Detail

CHEMBL4781982

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COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5cccc(C(F)(F)F)c5)cc4c3)cc(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781982
Phase Preclinical
Structure Type MOL
InChI Key AHZJBKPCGSRMEF-VWJSQJICSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
6.56
ALogP
5
HBA
3
HBD
91.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22F3N5O2
MW 517.51
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.65

Activity Summary

IC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.38 5.38 4190.0 1
QGY-7703
CHEMBL4296490
 IC50 5.27 5.27 5390.0 1
L02
CHEMBL4296457
 IC50 4.87 4.87 13540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 4190.0 nM 5.38 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 32717483
QGY-7703 IC50 = 5390.0 nM 5.27 Antiproliferative activity against human QGY-7703 cells assessed as reduction in... 32717483
L02 IC50 = 13540.0 nM 4.87 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 32717483

Literature References

PubMed DOI Target Context # Activities
32717483 10.1016/j.ejmech.2020.112608 HepG2 1
32717483 10.1016/j.ejmech.2020.112608 QGY-7703 1
32717483 10.1016/j.ejmech.2020.112608 SMMC-7721 1
32717483 10.1016/j.ejmech.2020.112608 L02 1

Data from ChEMBL 36 via Core Engine