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Compound Detail

CHEMBL4859606

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CN(C)c1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCOCC3)c3ccccc3[n+]2C)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4859606
Phase Preclinical
Structure Type MOL
InChI Key GWKIKXZINVGPPC-UHFFFAOYSA-M
Parent Compound CHEMBL5028385
Active Moiety CHEMBL5028385
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

563.8
MW (Da)
6.53
ALogP
5
HBA
0
HBD
22.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H39IN4OS
MW 690.70
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.90

Activity Summary

IC50 6 meas. best 4.89
Kd 4 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
quadruplex DNA
CHEMBL3832742
 Kd 6.19 5.9433 650.0 3
DNA
CHEMBL4649922
 Kd 5.53 5.53 2970.0 1
PC-3
CHEMBL390
 IC50 4.89 4.89 12750.0 1
HepG2
CHEMBL395
 IC50 4.89 4.89 12820.0 1
MCF7
CHEMBL387
 IC50 4.84 4.84 14520.0 1
U-87 MG
CHEMBL614247
 IC50 4.82 4.82 15240.0 1
HeLa
CHEMBL399
 IC50 4.79 4.79 16260.0 1
16HBE14o-
CHEMBL4296395
 IC50 4.28 4.28 52290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
quadruplex DNA Kd = 650.0 nM 6.19 Binding affinity to telomeric Htg24 G-quadruplex DNA (unknown origin) assessed a... 33559473
quadruplex DNA Kd = 710.0 nM 6.15 Binding affinity to telomeric Htg22 G-quadruplex DNA (unknown origin) assessed a... 33559473
DNA Kd = 2970.0 nM 5.53 Binding affinity to ds26 DNA (unknown origin) assessed as dissociation constant ... 33559473
quadruplex DNA Kd = 3270.0 nM 5.49 Binding affinity to c-myc promoter G-quadruplex DNA Pu27 (unknown origin) assess... 33559473
PC-3 IC50 = 12750.0 nM 4.89 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 33559473
HepG2 IC50 = 12820.0 nM 4.89 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 33559473
MCF7 IC50 = 14520.0 nM 4.84 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33559473
U-87 MG IC50 = 15240.0 nM 4.82 Antiproliferative activity against human U87 cells assessed as reduction in cell... 33559473
HeLa IC50 = 16260.0 nM 4.79 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33559473
16HBE14o- IC50 = 52290.0 nM 4.28 Cytotoxicity against human 16HBE14o- cells assessed as cell viability incubated ... 33559473

Literature References

PubMed DOI Target Context # Activities
33559473 10.1021/acs.jmedchem.0c01656 quadruplex DNA 70
33559473 10.1021/acs.jmedchem.0c01656 Unchecked 3
33559473 10.1021/acs.jmedchem.0c01656 ADMET 3
33559473 10.1021/acs.jmedchem.0c01656 DNA 2
33559473 10.1021/acs.jmedchem.0c01656 HeLa 2
33559473 10.1021/acs.jmedchem.0c01656 rRNA 1
33559473 10.1021/acs.jmedchem.0c01656 i-motif DNA 1
33559473 10.1021/acs.jmedchem.0c01656 Telomerase reverse transcriptase 1
33559473 10.1021/acs.jmedchem.0c01656 PC-3 1
33559473 10.1021/acs.jmedchem.0c01656 HepG2 1
33559473 10.1021/acs.jmedchem.0c01656 MCF7 1
33559473 10.1021/acs.jmedchem.0c01656 U-87 MG 1
33559473 10.1021/acs.jmedchem.0c01656 16HBE14o- 1
33559473 10.1021/acs.jmedchem.0c01656 No relevant target 1

Data from ChEMBL 36 via Core Engine