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Compound Detail

CHEMBL5559889

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C(=C/c1ccc2ccccc2[n+]1CCCCCCCC[n+]1c(/C=C/c2ccc(N3CCCCC3)cc2)ccc2ccccc21)\c1ccc(N2CCCCC2)cc1.[I-].[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559889
Phase Preclinical
Structure Type MOL
InChI Key PIDJCNVTCNXXBQ-UHFFFAOYSA-L
Parent Compound CHEMBL6070700
Active Moiety CHEMBL6070700
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

741.1
MW (Da)
11.93
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 C52H60I2N4
MW 994.89
Aromatic Rings 6
Heavy Atoms 56
NP-Likeness -0.23

Activity Summary

Kd 9 meas. best 7.4
IC50 6 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
quadruplex DNA
CHEMBL3832742
 Kd 7.4 7.0856 40.0 9
HCT-116
CHEMBL394
 IC50 5.47 5.47 3400.0 1
LoVo
CHEMBL614721
 IC50 4.87 4.87 13400.0 1
HeLa
CHEMBL399
 IC50 4.63 4.63 23500.0 1
PANC-1
CHEMBL614139
 IC50 4.61 4.61 24800.0 1
HFF-1
CHEMBL4296427
 IC50 4.49 4.49 32700.0 1
MDA-MB-231
CHEMBL400
 IC50 4.46 4.46 34600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
quadruplex DNA Kd = 40.0 nM 7.4 Binding affinity to mito 78 G4 DNA (unknown origin) assessed as dissociation con... 38624086
quadruplex DNA Kd = 60.0 nM 7.22 Binding affinity to mito 55 G4 DNA (unknown origin) assessed as dissociation con... 38624086
quadruplex DNA Kd = 60.0 nM 7.22 Binding affinity to mito 0.5-15 G4 DNA (unknown origin) assessed as dissociation... 38624086
quadruplex DNA Kd = 60.0 nM 7.22 Binding affinity to mito 0.5-16 G4 DNA (unknown origin) assessed as dissociation... 38624086
quadruplex DNA Kd = 60.0 nM 7.22 Binding affinity to mito 78 G4 DNA (unknown origin) assessed as dissociation con... 38624086
quadruplex DNA Kd = 60.0 nM 7.22 Binding affinity to mito 81 G4 DNA (unknown origin) assessed as dissociation con... 38624086
quadruplex DNA Kd = 110.0 nM 6.96 Binding affinity to mito 29 G4 DNA (unknown origin) assessed as dissociation con... 38624086
quadruplex DNA Kd = 170.0 nM 6.77 Binding affinity to mito 55 G4 DNA (unknown origin) assessed as dissociation con... 38624086
quadruplex DNA Kd = 290.0 nM 6.54 Binding affinity to mito 0.5-16 G4 DNA (unknown origin) assessed as dissociation... 38624086
HCT-116 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human HCT-116 cells measured after 48 hrs by ... 38624086
LoVo IC50 = 13400.0 nM 4.87 Antiproliferative activity against human LoVo cells measured after 48 hrs by MTT... 38624086
HeLa IC50 = 23500.0 nM 4.63 Antiproliferative activity against human HeLa cells measured after 48 hrs by MTT... 38624086
PANC-1 IC50 = 24800.0 nM 4.61 Antiproliferative activity against human PANC-1 cells measured after 48 hrs by M... 38624086
HFF-1 IC50 = 32700.0 nM 4.49 Antiproliferative activity against human HFF-1 cells measured after 48 hrs by MT... 38624086
MDA-MB-231 IC50 = 34600.0 nM 4.46 Antiproliferative activity against human MDA-MB-231 cells measured after 48 hrs ... 38624086

Literature References

PubMed DOI Target Context # Activities
38624086 10.1021/acs.jmedchem.3c02240 ADMET 37
38624086 10.1021/acs.jmedchem.3c02240 Unchecked 35
38624086 10.1021/acs.jmedchem.3c02240 quadruplex DNA 27
38624086 10.1021/acs.jmedchem.3c02240 HCT-116 26
38624086 10.1021/acs.jmedchem.3c02240 DNA 9
38624086 10.1021/acs.jmedchem.3c02240 HFF-1 2
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 BJ 1
38624086 10.1021/acs.jmedchem.3c02240 Cell membrane 1

Data from ChEMBL 36 via Core Engine