Compound Detail

CHEMBL5409497

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CC(CCOC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5409497
Phase	Preclinical
Structure Type	MOL
InChI Key	OQBLKWMFMHATEX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

648.5

MW (Da)

4.84

ALogP

HBA

HBD

139.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HGC-27 CHEMBL1075463	IC50	4.89	4.89	12740.0	1
786-0 CHEMBL613102	IC50	4.57	4.57	26890.0	1
4T1 CHEMBL612589	IC50	4.48	4.48	33060.0	1
PANC-1 CHEMBL614139	IC50	4.32	4.32	48100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HGC-27	IC50	=	12740.0	nM	4.89	Antiproliferative activity against human HGC-27 cells assessed as cell growth in...	37376788
786-0	IC50	=	26890.0	nM	4.57	Antiproliferative activity against human 786-0 cells assessed as cell growth inh...	37376788
4T1	IC50	=	33060.0	nM	4.48	Antiproliferative activity against mouse 4T1 cells assessed as cell growth inhib...	37376788
PANC-1	IC50	=	48100.0	nM	4.32	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