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Compound Detail

CHEMBL5088783

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Cc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccc(C)cc34)C1N2c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088783
Phase Preclinical
Structure Type MOL
InChI Key PJGCNEVHVPKNSC-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
5.77
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.43
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 C26H22FN3O
MW 411.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.60

Activity Summary

IC50 6 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 6.62 6.62 240.0 2
MGC-803
CHEMBL3706566
 IC50 6.36 6.36 440.0 2
HGC-27
CHEMBL1075463
 IC50 6.31 6.31 490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 240.0 nM 6.62 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 34774339
SGC-7901 IC50 = 240.0 nM 6.62 Antiproliferative activity against human SGC-7901 cells assessed as inhibition o... 35728506
MGC-803 IC50 = 440.0 nM 6.36 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
MGC-803 IC50 = 440.0 nM 6.36 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
HGC-27 IC50 = 490.0 nM 6.31 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
HGC-27 IC50 = 490.0 nM 6.31 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506

Literature References

PubMed DOI Target Context # Activities
34774339 10.1016/j.ejmech.2021.113960 MGC-803 23
34774339 10.1016/j.ejmech.2021.113960 SGC-7901 22
34774339 10.1016/j.ejmech.2021.113960 ADMET 9
34774339 10.1016/j.ejmech.2021.113960 DNA topoisomerase 1 5
35728506 10.1016/j.ejmech.2022.114530 DNA topoisomerase 1 3
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 Spleen 1
34774339 10.1016/j.ejmech.2021.113960 Heart 1
34774339 10.1016/j.ejmech.2021.113960 Lung 1
34774339 10.1016/j.ejmech.2021.113960 Liver 1
34774339 10.1016/j.ejmech.2021.113960 Kidney 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