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Compound Detail

CHEMBL5413206

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O=C1c2cc(F)ccc2N(c2cccc(F)c2)C2c3[nH]c4ccc(Cl)cc4c3CCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413206
Phase Preclinical
Structure Type MOL
InChI Key MCVQIWIUBWWVIW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

435.9
MW (Da)
5.95
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16ClF2N3O
MW 435.86
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.80

Activity Summary

IC50 3 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.41 6.41 390.0 1
HGC-27
CHEMBL1075463
 IC50 6.21 6.21 620.0 1
SGC-7901
CHEMBL614909
 IC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35728506
HGC-27 IC50 = 620.0 nM 6.21 Antiproliferative activity against human HGC-27 cells assessed as inhibition of ... 35728506
SGC-7901 IC50 = 890.0 nM 6.05 Antiproliferative activity against human SGC-7901 cells assessed as inhibition o... 35728506

Literature References

PubMed DOI Target Context # Activities
35728506 10.1016/j.ejmech.2022.114530 DNA topoisomerase 1 2
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
35728506 10.1016/j.ejmech.2022.114530 DNA topoisomerase II 1

Data from ChEMBL 36 via Core Engine