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Compound Detail

CHEMBL5438257

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CCn1c2ccccc2c2cc(/C=C/c3sc4ccccc4[n+]3C)ccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438257
Phase Preclinical
Structure Type MOL
InChI Key OMJQEAJLKZTXJD-UHFFFAOYSA-M
Parent Compound CHEMBL5500115
Active Moiety CHEMBL5500115
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
6.02
ALogP
2
HBA
0
HBD
8.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21IN2S
MW 496.42
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -0.64

Activity Summary

Kd 5 meas. best 6.3
IC50 4 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
quadruplex DNA
CHEMBL3832742
 Kd 6.3 6.105 500.0 4
HCT-116
CHEMBL394
 IC50 5.4 5.4 4000.0 1
DNA
CHEMBL4649922
 Kd 5.28 5.28 5300.0 1
HepG2
CHEMBL395
 IC50 5.24 5.24 5700.0 1
MDA-MB-231
CHEMBL400
 IC50 4.88 4.88 13300.0 1
NCM460
CHEMBL4483264
 IC50 4.41 4.41 39300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
quadruplex DNA Kd = 500.0 nM 6.3 Binding affinity to KRAS G-quadruplex DNA (unknown origin) assessed as dissociat... 38574409
quadruplex DNA Kd = 700.0 nM 6.16 Binding affinity to c-MYC G-quadruplex DNA (unknown origin) assessed as dissocia... 38574409
quadruplex DNA Kd = 1000.0 nM 6.0 Binding affinity to 3'-Cy5-labelled c-MYC G-quadruplex DNA (unknown origin) asse... 38574409
quadruplex DNA Kd = 1100.0 nM 5.96 Binding affinity to 5'-Cy5-labelled c-MYC G-quadruplex DNA (unknown origin) asse... 38574409
HCT-116 IC50 = 4000.0 nM 5.4 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 37036951
DNA Kd = 5300.0 nM 5.28 Binding affinity to Duplex DNA (unknown origin) assessed as dissociation constan... 38574409
HepG2 IC50 = 5700.0 nM 5.24 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 37036951
MDA-MB-231 IC50 = 13300.0 nM 4.88 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38574409
NCM460 IC50 = 39300.0 nM 4.41 Cytotoxicity against human NCM460 cells assessed as reduction in cell viability ... 37036951

Literature References

PubMed DOI Target Context # Activities
38574409 10.1016/j.bmc.2024.117713 quadruplex DNA 34
38574409 10.1016/j.bmc.2024.117713 MDA-MB-231 24
38574409 10.1016/j.bmc.2024.117713 DNA 5
38574409 10.1016/j.bmc.2024.117713 Unchecked 2
37036951 10.1021/acs.jmedchem.2c01808 HepG2 1
37036951 10.1021/acs.jmedchem.2c01808 HCT-116 1
37036951 10.1021/acs.jmedchem.2c01808 NCM460 1
38574409 10.1016/j.bmc.2024.117713 Calf thymus DNA 1
38574409 10.1016/j.bmc.2024.117713 Albumin 1

Data from ChEMBL 36 via Core Engine