Compound Detail

CHEMBL5573289

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C=CCc1ccc(OCCCOC(=O)Cc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)c(-c2ccc(OCCC)c(CC=C)c2)c1.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5573289
Phase	Preclinical
Structure Type	MOL
InChI Key	XIPSWCFWQDHSQY-UHFFFAOYSA-M
Parent Compound	CHEMBL6069932
Active Moiety	CHEMBL6069932

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

742.9

MW (Da)

8.56

ALogP

HBA

HBD

85.6

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L02 CHEMBL4296457	IC50	5.58	5.58	2600.0	1
NCI-H446 CHEMBL612440	IC50	5.43	5.43	3740.0	1
HepG2 CHEMBL395	IC50	5.41	5.41	3870.0	1
A549 CHEMBL392	IC50	5.24	5.24	5820.0	1
Unchecked CHEMBL612545	IC50	5.02	5.02	9500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L02	IC50	=	2600.0	nM	5.58	Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ...	38086195
NCI-H446	IC50	=	3740.0	nM	5.43	Antiproliferative activity against human NCI-H446 cells assessed as reduction in...	38086195
HepG2	IC50	=	3870.0	nM	5.41	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	38086195
A549	IC50	=	5820.0	nM	5.24	Antiproliferative activity against human A549 cells assessed as reduction in cel...	38086195
Unchecked	IC50	=	9500.0	nM	5.02	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