Compound Detail

CHEMBL5573299

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CCCCCCOC(=O)Cc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5573299
Phase	Preclinical
Structure Type	MOL
InChI Key	MDRNSTOHDOMVDH-UHFFFAOYSA-M
Parent Compound	CHEMBL6069967
Active Moiety	CHEMBL6069967

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.6

MW (Da)

4.76

ALogP

HBA

HBD

67.1

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.21	5.21	6110.0	1
Unchecked CHEMBL612545	IC50	4.97	4.97	10630.0	1
NCI-H446 CHEMBL612440	IC50	4.89	4.89	12950.0	1
L02 CHEMBL4296457	IC50	4.72	4.72	19010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	6110.0	nM	5.21	Antiproliferative activity against human A549 cells assessed as reduction in cel...	38086195
Unchecked	IC50	=	10630.0	nM	4.97	Cytotoxicity against HBE (human bronchial epithelial) cells assessed as reductio...	38086195
NCI-H446	IC50	=	12950.0	nM	4.89	Antiproliferative activity against human NCI-H446 cells assessed as reduction in...	38086195
L02	IC50	=	19010.0	nM	4.72	Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ...	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