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Compound Detail

CHEMBL5563598

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CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2CCCCCCCC[n+]2c(/C=C/c3ccc(N(C)C)cc3)ccc3ccccc32)cc1.[I-].[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563598
Phase Preclinical
Structure Type MOL
InChI Key KWBPREJNHXUBHR-UHFFFAOYSA-L
Parent Compound CHEMBL6069273
Active Moiety CHEMBL6069273
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

661.0
MW (Da)
10.08
ALogP
2
HBA
0
HBD
14.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H52I2N4
MW 914.76
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness -0.15

Activity Summary

IC50 4 meas. best 4.81
Kd 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
quadruplex DNA
CHEMBL3832742
 Kd 7.52 7.055 30.0 4
LoVo
CHEMBL614721
 IC50 4.81 4.81 15400.0 1
HCT-116
CHEMBL394
 IC50 4.76 4.76 17200.0 1
HFF-1
CHEMBL4296427
 IC50 4.64 4.64 22700.0 1
HeLa
CHEMBL399
 IC50 4.53 4.53 29500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
quadruplex DNA Kd = 30.0 nM 7.52 Binding affinity to mito 78 G4 DNA (unknown origin) assessed as dissociation con... 38624086
quadruplex DNA Kd = 110.0 nM 6.96 Binding affinity to mito 0.5-16 G4 DNA (unknown origin) assessed as dissociation... 38624086
quadruplex DNA Kd = 130.0 nM 6.89 Binding affinity to mito 55 G4 DNA (unknown origin) assessed as dissociation con... 38624086
quadruplex DNA Kd = 140.0 nM 6.85 Binding affinity to mito 29 G4 DNA (unknown origin) assessed as dissociation con... 38624086
LoVo IC50 = 15400.0 nM 4.81 Antiproliferative activity against human LoVo cells measured after 48 hrs by MTT... 38624086
HCT-116 IC50 = 17200.0 nM 4.76 Antiproliferative activity against human HCT-116 cells measured after 48 hrs by ... 38624086
HFF-1 IC50 = 22700.0 nM 4.64 Antiproliferative activity against human HFF-1 cells measured after 48 hrs by MT... 38624086
HeLa IC50 = 29500.0 nM 4.53 Antiproliferative activity against human HeLa cells measured after 48 hrs by MTT... 38624086

Literature References

PubMed DOI Target Context # Activities
38624086 10.1021/acs.jmedchem.3c02240 quadruplex DNA 4
38624086 10.1021/acs.jmedchem.3c02240 DNA 1
38624086 10.1021/acs.jmedchem.3c02240 HCT-116 1
38624086 10.1021/acs.jmedchem.3c02240 LoVo 1
38624086 10.1021/acs.jmedchem.3c02240 HeLa 1
38624086 10.1021/acs.jmedchem.3c02240 HepG2 1
38624086 10.1021/acs.jmedchem.3c02240 PANC-1 1
38624086 10.1021/acs.jmedchem.3c02240 MDA-MB-231 1
38624086 10.1021/acs.jmedchem.3c02240 HFF-1 1
38624086 10.1021/acs.jmedchem.3c02240 BJ 1

Data from ChEMBL 36 via Core Engine