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Compound Detail

CHEMBL5075370

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Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(c2cccc(F)c2)C31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075370
Phase Preclinical
Structure Type MOL
InChI Key LBCFLMBFKVHKSB-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
5.46
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.46
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 C25H20FN3O
MW 397.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.70

Activity Summary

IC50 6 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.75 6.43 180.0 2
HGC-27
CHEMBL1075463
 IC50 6.04 6.04 910.0 2
SGC-7901
CHEMBL614909
 IC50 5.44 5.44 3610.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 180.0 nM 6.75 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34774339
MGC-803 IC50 = 780.0 nM 6.11 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
HGC-27 IC50 = 910.0 nM 6.04 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 34774339
HGC-27 IC50 = 910.0 nM 6.04 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
SGC-7901 IC50 = 3610.0 nM 5.44 Antiproliferative activity against human SGC-7901 cells assessed as reduction in... 34774339
SGC-7901 IC50 = 3610.0 nM 5.44 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