Compound Detail

CHEMBL5569053

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5569053
Phase	Preclinical
Structure Type	MOL
InChI Key	NHZYDPDQENZLBM-UHFFFAOYSA-N
Parent Compound	CHEMBL6070334
Active Moiety	CHEMBL6070334

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

611.9

MW (Da)

10.18

ALogP

HBA

HBD

38.1

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L02 CHEMBL4296457	IC50	5.73	5.73	1850.0	1
A549 CHEMBL392	IC50	5.69	5.69	2040.0	1
HepG2 CHEMBL395	IC50	5.69	5.69	2030.0	1
NCI-H446 CHEMBL612440	IC50	5.54	5.54	2880.0	1
Unchecked CHEMBL612545	IC50	5.11	5.11	7780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L02	IC50	=	1850.0	nM	5.73	Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ...	38086195
A549	IC50	=	2040.0	nM	5.69	Antiproliferative activity against human A549 cells assessed as reduction in cel...	38086195
HepG2	IC50	=	2030.0	nM	5.69	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	38086195
NCI-H446	IC50	=	2880.0	nM	5.54	Antiproliferative activity against human NCI-H446 cells assessed as reduction in...	38086195
Unchecked	IC50	=	7780.0	nM	5.11	Cytotoxicity against HBE (human bronchial epithelial) cells assessed as reductio...	38086195

PubMed	DOI	Target Context	# Activities
38086195	10.1016/j.ejmech.2023.115996	NCI-H446	2
38086195	10.1016/j.ejmech.2023.115996	Unchecked	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