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Compound Detail

CHEMBL5084381

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COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(c2cccc(F)c2)C31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084381
Phase Preclinical
Structure Type MOL
InChI Key AEXDUNFLXMIDLX-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
5.16
ALogP
3
HBA
1
HBD
48.6
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20FN3O2
MW 413.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.59

Activity Summary

IC50 7 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 6.82 6.7 150.0 2
MGC-803
CHEMBL3706566
 IC50 6.41 6.41 390.0 2
GES1
CHEMBL4296415
 IC50 5.73 5.73 1860.0 1
SGC-7901
CHEMBL614909
 IC50 5.25 5.25 5600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 150.0 nM 6.82 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
HGC-27 IC50 = 260.0 nM 6.58 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
MGC-803 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
MGC-803 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
GES1 IC50 = 1860.0 nM 5.73 Antiproliferative activity against human GES1 cells assessed as reduction in cel... 34774339
SGC-7901 IC50 = 5600.0 nM 5.25 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 34774339
SGC-7901 IC50 = 5600.0 nM 5.25 Antiproliferative activity against human SGC-7901 cells assessed as inhibition o... 35728506

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