Compound Detail

CHEMBL5572839

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C=CCc1ccc(OC)c(-c2ccc(OCCCCCCCCCC[n+]3ccc(/C=C/c4c[nH]c5ccccc45)cc3)c(CC=C)c2)c1.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5572839
Phase	Preclinical
Structure Type	MOL
InChI Key	LQYDPSVGWUFMCE-UHFFFAOYSA-N
Parent Compound	CHEMBL6069929
Active Moiety	CHEMBL6069929

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

639.9

MW (Da)

10.96

ALogP

HBA

HBD

38.1

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.56	5.56	2730.0	1
NCI-H446 CHEMBL612440	IC50	5.28	5.28	5210.0	1
L02 CHEMBL4296457	IC50	5.15	5.15	7090.0	1
A549 CHEMBL392	IC50	4.98	4.98	10560.0	1
Unchecked CHEMBL612545	IC50	4.87	4.87	13450.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	2730.0	nM	5.56	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	38086195
NCI-H446	IC50	=	5210.0	nM	5.28	Antiproliferative activity against human NCI-H446 cells assessed as reduction in...	38086195
L02	IC50	=	7090.0	nM	5.15	Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ...	38086195
A549	IC50	=	10560.0	nM	4.98	Antiproliferative activity against human A549 cells assessed as reduction in cel...	38086195
Unchecked	IC50	=	13450.0	nM	4.87	Cytotoxicity against HBE (human bronchial epithelial) cells assessed as reductio...	38086195

PubMed	DOI	Target Context	# Activities
38086195	10.1016/j.ejmech.2023.115996	Unchecked	1
38086195	10.1016/j.ejmech.2023.115996	NCI-H446	1
38086195	10.1016/j.ejmech.2023.115996	A549	1
38086195	10.1016/j.ejmech.2023.115996	L02	1
38086195	10.1016/j.ejmech.2023.115996	HepG2	1

Data from ChEMBL 36 via Core Engine