Compound Detail

CHEMBL5423492

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Cc1ccc(-n2cc(CN3C(=O)CN(/N=C/c4ccc([N+](=O)[O-])o4)C3=O)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5423492
Phase	Preclinical
Structure Type	MOL
InChI Key	VQYFJVBZETUWBU-UFWORHAWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.4

MW (Da)

1.88

ALogP

HBA

HBD

140.0

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	7.23	7.23	59.0	1
Caco-2 CHEMBL614058	IC50	6.95	6.95	113.0	1
MCF7 CHEMBL387	IC50	6.84	6.84	145.0	1
WI-38 CHEMBL614391	IC50	6.63	6.63	232.0	1
HepG2 CHEMBL395	IC50	6.55	6.55	283.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	59.0	nM	7.23	Anticancer activity against human HeLa cells incubated for 72 hrs by MTT assay	36921275
Caco-2	IC50	=	113.0	nM	6.95	Anticancer activity against human Caco-2 cells incubated for 72 hrs by MTT assay	36921275
MCF7	IC50	=	145.0	nM	6.84	Anticancer activity against human MCF7 cells incubated for 72 hrs by MTT assay	36921275
WI-38	IC50	=	232.0	nM	6.63	Cytotoxicity in human WI-38 cells assessed as reduction in cell viability incuba...	36921275
HepG2	IC50	=	283.0	nM	6.55	Anticancer activity against human HepG2 cells incubated for 72 hrs by MTT assay	36921275

PubMed	DOI	Target Context	# Activities
36921275	10.1021/acs.jmedchem.2c01408	ADMET	3
36921275	10.1021/acs.jmedchem.2c01408	WI-38	2
36921275	10.1021/acs.jmedchem.2c01408	MCF7	2
36921275	10.1021/acs.jmedchem.2c01408	Caco-2	1
36921275	10.1021/acs.jmedchem.2c01408	Unchecked	1
36921275	10.1021/acs.jmedchem.2c01408	HeLa	1
36921275	10.1021/acs.jmedchem.2c01408	HepG2	1

Data from ChEMBL 36 via Core Engine