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Compound Detail

CHEMBL5089779

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O=C1c2ccccc2N(c2cccc(C(F)(F)F)c2)C2c3[nH]c4ccccc4c3CCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089779
Phase Preclinical
Structure Type MOL
InChI Key LYMUJRWCEFSNMM-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
6.04
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18F3N3O
MW 433.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.58

Activity Summary

IC50 5 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 5.47 5.3 3380.0 2
MGC-803
CHEMBL3706566
 IC50 5.4 5.4 4010.0 1
SGC-7901
CHEMBL614909
 IC50 5.24 5.24 5700.0 1
GES1
CHEMBL4296415
 IC50 5.13 5.13 7480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 3380.0 nM 5.47 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 34990980
MGC-803 IC50 = 4010.0 nM 5.4 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
SGC-7901 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 34774339
HGC-27 IC50 = 7480.0 nM 5.13 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
GES1 IC50 = 7480.0 nM 5.13 Antiproliferative activity against human GES1 cells assessed as inhibition of ce... 34990980

Literature References

PubMed DOI Target Context # Activities
34774339 10.1016/j.ejmech.2021.113960 SGC-7901 1
34774339 10.1016/j.ejmech.2021.113960 MGC-803 1
34774339 10.1016/j.ejmech.2021.113960 HGC-27 1
34774339 10.1016/j.ejmech.2021.113960 GES1 1
34774339 10.1016/j.ejmech.2021.113960 DNA topoisomerase 1 1
34990980 10.1016/j.bmc.2021.116595 GES1 1
34990980 10.1016/j.bmc.2021.116595 HGC-27 1
34990980 10.1016/j.bmc.2021.116595 HT-29 1
34990980 10.1016/j.bmc.2021.116595 HepG2 1
34990980 10.1016/j.bmc.2021.116595 A549 1
34990980 10.1016/j.bmc.2021.116595 MCF7 1

Data from ChEMBL 36 via Core Engine