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Compound Detail

CHEMBL5424300

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O=C(/C=C/c1ccccc1)Nc1ccc(-c2ccc3cc(O)ccc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5424300
Phase Preclinical
Structure Type MOL
InChI Key YXGLPPYKPHYFGE-GIDUJCDVSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
5.86
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19NO2
MW 365.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.24

Activity Summary

IC50 10 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.3 6.3 500.0 1
HCT-116
CHEMBL394
 IC50 6.22 6.22 600.0 1
HepG2
CHEMBL395
 IC50 6.16 6.16 700.0 1
MDA-MB-231
CHEMBL400
 IC50 6.1 6.1 800.0 1
PC-3
CHEMBL390
 IC50 6.05 6.05 900.0 1
A549
CHEMBL392
 IC50 6.0 6.0 1000.0 1
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 5.48 5.275 3300.0 2
DNA topoisomerase 2-beta
CHEMBL3396
 IC50 4.76 4.76 17200.0 1
BEAS-2B
CHEMBL4296403
 IC50 4.57 4.57 26900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 500.0 nM 6.3 Antiproliferative activity against human HeLa cells incubated for 72 hrs by CCK8... 36063665
HCT-116 IC50 = 600.0 nM 6.22 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... 36063665
HepG2 IC50 = 700.0 nM 6.16 Antiproliferative activity against human HepG2 cells incubated for 72 hrs by CCK... 36063665
MDA-MB-231 IC50 = 800.0 nM 6.1 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... 36063665
PC-3 IC50 = 900.0 nM 6.05 Antiproliferative activity against human PC-3 cells incubated for 72 hrs by CCK8... 36063665
A549 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human A549 cells incubated for 72 hrs by CCK8... 36063665
DNA topoisomerase 2-alpha IC50 = 3300.0 nM 5.48 Inhibition of human topoisomerase 2-alpha assessed as reduction in relaxation of... 36063665
DNA topoisomerase 2-alpha IC50 = 8600.0 nM 5.07 Inhibition of human topoisomerase 2-alpha using pBR322 DNA as substrate incubate... 36063665
DNA topoisomerase 2-beta IC50 = 17200.0 nM 4.76 Inhibition of human topoisomerase 2-beta assessed as reduction in relaxation of ... 36063665
BEAS-2B IC50 = 26900.0 nM 4.57 Antiproliferative activity against human BEAS-2B cells incubated for 72 hrs by C... 36063665

Literature References

PubMed DOI Target Context # Activities
36063665 10.1016/j.ejmech.2022.114706 ADMET 12
36063665 10.1016/j.ejmech.2022.114706 Unchecked 8
36063665 10.1016/j.ejmech.2022.114706 DNA topoisomerase 2-alpha 7
36063665 10.1016/j.ejmech.2022.114706 MDA-MB-231 1
36063665 10.1016/j.ejmech.2022.114706 HepG2 1
36063665 10.1016/j.ejmech.2022.114706 HeLa 1
36063665 10.1016/j.ejmech.2022.114706 HCT-116 1
36063665 10.1016/j.ejmech.2022.114706 PC-3 1
36063665 10.1016/j.ejmech.2022.114706 BEAS-2B 1
36063665 10.1016/j.ejmech.2022.114706 L02 1
36063665 10.1016/j.ejmech.2022.114706 A549 1
36063665 10.1016/j.ejmech.2022.114706 DNA topoisomerase 2-beta 1

Data from ChEMBL 36 via Core Engine