Compound Detail

CHEMBL5399396

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O=C1CCC(N2C(=O)c3cccc(NCCCCCOC(=O)c4nn(Cc5ccc(Cl)cc5Cl)c5ccccc45)c3C2=O)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5399396
Phase	Preclinical
Structure Type	MOL
InChI Key	AICUQQDPAUZHLK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

662.5

MW (Da)

5.23

ALogP

HBA

HBD

139.7

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HGC-27 CHEMBL1075463	IC50	4.78	4.78	16590.0	1
MCF7 CHEMBL387	IC50	4.62	4.62	23880.0	1
786-0 CHEMBL613102	IC50	4.51	4.51	30790.0	1
4T1 CHEMBL612589	IC50	4.47	4.47	34160.0	1
PANC-1 CHEMBL614139	IC50	4.42	4.42	38260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HGC-27	IC50	=	16590.0	nM	4.78	Antiproliferative activity against human HGC-27 cells assessed as cell growth in...	37376788
MCF7	IC50	=	23880.0	nM	4.62	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	37376788
786-0	IC50	=	30790.0	nM	4.51	Antiproliferative activity against human 786-0 cells assessed as cell growth inh...	37376788
4T1	IC50	=	34160.0	nM	4.47	Antiproliferative activity against mouse 4T1 cells assessed as cell growth inhib...	37376788
PANC-1	IC50	=	38260.0	nM	4.42	Antiproliferative activity against human PANC-1 cells assessed as cell growth in...	37376788

PubMed	DOI	Target Context	# Activities
37376788	10.1021/acs.jmedchem.3c00118	786-0	1
37376788	10.1021/acs.jmedchem.3c00118	4T1	1
37376788	10.1021/acs.jmedchem.3c00118	PANC-1	1
37376788	10.1021/acs.jmedchem.3c00118	HGC-27	1
37376788	10.1021/acs.jmedchem.3c00118	MCF7	1
37376788	10.1021/acs.jmedchem.3c00118	Hexokinase-2	1

Data from ChEMBL 36 via Core Engine