Compound Detail

CHEMBL5591544

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C=CCc1ccc(OCCC)c(-c2ccc(OC(=O)Cc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5591544
Phase	Preclinical
Structure Type	MOL
InChI Key	UGTXWUZIIUEUGT-UHFFFAOYSA-M
Parent Compound	CHEMBL6069649
Active Moiety	CHEMBL6069649

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

684.8

MW (Da)

8.16

ALogP

HBA

HBD

76.3

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.52	5.52	3020.0	1
L02 CHEMBL4296457	IC50	5.47	5.47	3390.0	1
NCI-H446 CHEMBL612440	IC50	5.3	5.3	5060.0	1
A549 CHEMBL392	IC50	5.22	5.22	5980.0	1
Unchecked CHEMBL612545	IC50	4.75	4.75	17920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	3020.0	nM	5.52	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	38086195
L02	IC50	=	3390.0	nM	5.47	Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ...	38086195
NCI-H446	IC50	=	5060.0	nM	5.3	Antiproliferative activity against human NCI-H446 cells assessed as reduction in...	38086195
A549	IC50	=	5980.0	nM	5.22	Antiproliferative activity against human A549 cells assessed as reduction in cel...	38086195
Unchecked	IC50	=	17920.0	nM	4.75	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