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Compound Detail

CHEMBL5418790

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O=C(/C=C/c1ccccc1)Nc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418790
Phase Preclinical
Structure Type MOL
InChI Key DPJSWMLRCIHWRH-FCXQYMQBSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
4.92
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19NO3
MW 357.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.10

Activity Summary

IC50 11 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.72 5.72 1900.0 1
HCT-116
CHEMBL394
 IC50 5.68 5.68 2100.0 1
PC-3
CHEMBL390
 IC50 5.64 5.64 2300.0 1
HepG2
CHEMBL395
 IC50 5.62 5.58 2400.0 2
MDA-MB-231
CHEMBL400
 IC50 5.44 5.415 3600.0 2
A549
CHEMBL392
 IC50 5.39 5.39 4100.0 1
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 4.78 4.78 16600.0 1
L02
CHEMBL4296457
 IC50 4.42 4.42 37800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1900.0 nM 5.72 Antiproliferative activity against human HeLa cells incubated for 72 hrs by CCK8... 36063665
HCT-116 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... 36063665
PC-3 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human PC-3 cells incubated for 72 hrs by CCK8... 36063665
HepG2 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human HepG2 cells incubated for 72 hrs by CCK... 36063665
HepG2 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human HepG2 cells incubated for 72 hrs by CCK... 36063665
MDA-MB-231 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... 36063665
MDA-MB-231 IC50 = 4100.0 nM 5.39 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... 36063665
A549 IC50 = 4100.0 nM 5.39 Antiproliferative activity against human A549 cells incubated for 72 hrs by CCK8... 36063665
DNA topoisomerase 2-alpha IC50 = 16600.0 nM 4.78 Inhibition of human topoisomerase 2-alpha assessed as reduction in relaxation of... 36063665
L02 IC50 = 37800.0 nM 4.42 Antiproliferative activity against human HL7702 cells incubated for 72 hrs by CC... 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 7
36063665 10.1016/j.ejmech.2022.114706 DNA topoisomerase 2-alpha 5
36063665 10.1016/j.ejmech.2022.114706 MDA-MB-231 2
36063665 10.1016/j.ejmech.2022.114706 HepG2 2
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
38150964 10.1016/j.ejmech.2023.116060 E3 ubiquitin-protein ligase pellino homolog 1 1

Data from ChEMBL 36 via Core Engine