Compound Detail

CHEMBL5420694

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O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5420694
Phase	Preclinical
Structure Type	MOL
InChI Key	RYSCNRJOIHGEEF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

691.5

MW (Da)

3.11

ALogP

HBA

HBD

168.8

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HGC-27 CHEMBL1075463	IC50	4.72	4.72	19160.0	1
4T1 CHEMBL612589	IC50	4.54	4.54	28880.0	1
786-0 CHEMBL613102	IC50	4.36	4.36	43740.0	1
MCF7 CHEMBL387	IC50	4.34	4.34	45470.0	1
PANC-1 CHEMBL614139	IC50	4.34	4.34	46120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HGC-27	IC50	=	19160.0	nM	4.72	Antiproliferative activity against human HGC-27 cells assessed as cell growth in...	37376788
4T1	IC50	=	28880.0	nM	4.54	Antiproliferative activity against mouse 4T1 cells assessed as cell growth inhib...	37376788
786-0	IC50	=	43740.0	nM	4.36	Antiproliferative activity against human 786-0 cells assessed as cell growth inh...	37376788
PANC-1	IC50	=	46120.0	nM	4.34	Antiproliferative activity against human PANC-1 cells assessed as cell growth in...	37376788
MCF7	IC50	=	45470.0	nM	4.34	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	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