Compound Detail

CHEMBL5563452

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CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5563452
Phase	Preclinical
Structure Type	MOL
InChI Key	KZDPFPFEKONICH-UHFFFAOYSA-M
Parent Compound	CHEMBL2027907
Active Moiety	CHEMBL2027907

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.6

MW (Da)

6.00

ALogP

HBA

HBD

40.8

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.1	6.1	790.0	1
A549 CHEMBL392	IC50	5.76	5.76	1720.0	1
NCI-H446 CHEMBL612440	IC50	5.58	5.58	2650.0	1
L02 CHEMBL4296457	IC50	4.83	4.83	14720.0	1
HepG2 CHEMBL395	IC50	4.73	4.73	18680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	790.0	nM	6.1	Cytotoxicity against HBE (human bronchial epithelial) cells assessed as reductio...	38086195
A549	IC50	=	1720.0	nM	5.76	Antiproliferative activity against human A549 cells assessed as reduction in cel...	38086195
NCI-H446	IC50	=	2650.0	nM	5.58	Antiproliferative activity against human NCI-H446 cells assessed as reduction in...	38086195
L02	IC50	=	14720.0	nM	4.83	Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ...	38086195
HepG2	IC50	=	18680.0	nM	4.73	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	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