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Compound Detail

CHEMBL5410213

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O=C1/C(=C/c2cccc(C(F)(F)F)c2)CNC/C1=C\c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410213
Phase Preclinical
Structure Type MOL
InChI Key TYFLQYACVDKVSI-BGPOSVGRSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
5.36
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F6NO
MW 411.35
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.50

Activity Summary

IC50 5 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.36 6.36 440.0 1
HepG2
CHEMBL395
 IC50 6.17 6.17 670.0 1
HT-1080
CHEMBL614580
 IC50 6.03 6.03 930.0 1
A549
CHEMBL392
 IC50 5.24 5.24 5800.0 1
MRC5
CHEMBL614181
 IC50 4.85 4.85 14090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 440.0 nM 6.36 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 36758308
HepG2 IC50 = 670.0 nM 6.17 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 36758308
HT-1080 IC50 = 930.0 nM 6.03 Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability... 36758308
A549 IC50 = 5800.0 nM 5.24 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36758308
MRC5 IC50 = 14090.0 nM 4.85 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 36758308

Literature References

PubMed DOI Target Context # Activities
36758308 10.1016/j.ejmech.2023.115191 NCI-H460 32
36758308 10.1016/j.ejmech.2023.115191 ADMET 13
36758308 10.1016/j.ejmech.2023.115191 Unchecked 10
36758308 10.1016/j.ejmech.2023.115191 MRC5 4
36758308 10.1016/j.ejmech.2023.115191 Thioredoxin reductase 4
36758308 10.1016/j.ejmech.2023.115191 A549 1
36758308 10.1016/j.ejmech.2023.115191 HepG2 1
36758308 10.1016/j.ejmech.2023.115191 HT-1080 1

Data from ChEMBL 36 via Core Engine