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Compound Detail

CHEMBL5079227

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O=C1c2ccccc2N(c2cccc(F)c2)C2c3[nH]c4ccc(Cl)cc4c3CCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079227
Phase Preclinical
Structure Type MOL
InChI Key XRCAFFKKEGRFRA-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

417.9
MW (Da)
5.81
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.42
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 C24H17ClFN3O
MW 417.87
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

IC50 7 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 6.25 6.25 560.0 2
MGC-803
CHEMBL3706566
 IC50 6.21 6.21 610.0 2
SGC-7901
CHEMBL614909
 IC50 6.07 6.07 850.0 2
GES1
CHEMBL4296415
 IC50 5.29 5.29 5140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 560.0 nM 6.25 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
HGC-27 IC50 = 560.0 nM 6.25 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
MGC-803 IC50 = 610.0 nM 6.21 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
MGC-803 IC50 = 610.0 nM 6.21 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
SGC-7901 IC50 = 850.0 nM 6.07 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 34774339
SGC-7901 IC50 = 850.0 nM 6.07 Antiproliferative activity against human SGC-7901 cells assessed as inhibition o... 35728506
GES1 IC50 = 5140.0 nM 5.29 Antiproliferative activity against human GES1 cells assessed as reduction in cel... 34774339

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
35728506 10.1016/j.ejmech.2022.114530 SGC-7901 1
35728506 10.1016/j.ejmech.2022.114530 MGC-803 1
35728506 10.1016/j.ejmech.2022.114530 HGC-27 1

Data from ChEMBL 36 via Core Engine