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Compound Detail

CHEMBL5399261

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O=C(CCc1ccccc1)Nc1ccc(-c2ccc3cc(O)ccc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399261
Phase Preclinical
Structure Type MOL
InChI Key FVUKKANXXJOLKI-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
5.78
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21NO2
MW 367.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.43

Activity Summary

IC50 11 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.0 7.0 100.0 1
HCT-116
CHEMBL394
 IC50 6.7 6.7 200.0 1
MDA-MB-231
CHEMBL400
 IC50 6.7 6.7 200.0 1
PC-3
CHEMBL390
 IC50 6.52 6.52 300.0 1
A549
CHEMBL392
 IC50 6.52 6.52 300.0 1
HepG2
CHEMBL395
 IC50 6.52 6.52 300.0 1
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 5.42 5.145 3800.0 2
DNA topoisomerase 2-beta
CHEMBL3396
 IC50 5.0 5.0 10100.0 1
L02
CHEMBL4296457
 IC50 4.78 4.78 16700.0 1
BEAS-2B
CHEMBL4296403
 IC50 4.5 4.5 31900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 100.0 nM 7.0 Antiproliferative activity against human HeLa cells incubated for 72 hrs by CCK8... 36063665
MDA-MB-231 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... 36063665
HCT-116 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C... 36063665
HepG2 IC50 = 300.0 nM 6.52 Antiproliferative activity against human HepG2 cells incubated for 72 hrs by CCK... 36063665
PC-3 IC50 = 300.0 nM 6.52 Antiproliferative activity against human PC-3 cells incubated for 72 hrs by CCK8... 36063665
A549 IC50 = 300.0 nM 6.52 Antiproliferative activity against human A549 cells incubated for 72 hrs by CCK8... 36063665
DNA topoisomerase 2-alpha IC50 = 3800.0 nM 5.42 Inhibition of human topoisomerase 2-alpha assessed as reduction in relaxation of... 36063665
DNA topoisomerase 2-beta IC50 = 10100.0 nM 5.0 Inhibition of human topoisomerase 2-beta assessed as reduction in relaxation of ... 36063665
DNA topoisomerase 2-alpha IC50 = 13400.0 nM 4.87 Inhibition of human topoisomerase 2-alpha using pBR322 DNA as substrate incubate... 36063665
L02 IC50 = 16700.0 nM 4.78 Antiproliferative activity against human HL7702 cells incubated for 72 hrs by CC... 36063665
BEAS-2B IC50 = 31900.0 nM 4.5 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 HepG2 15
36063665 10.1016/j.ejmech.2022.114706 ADMET 13
36063665 10.1016/j.ejmech.2022.114706 DNA topoisomerase 2-alpha 8
36063665 10.1016/j.ejmech.2022.114706 Unchecked 8
36063665 10.1016/j.ejmech.2022.114706 MDA-MB-231 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