Compound Detail

CHEMBL5416201

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O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1Cc1cn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5416201
Phase	Preclinical
Structure Type	MOL
InChI Key	ODAOAYPMXCMOJE-LSFURLLWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

557.5

MW (Da)

1.82

ALogP

HBA

HBD

199.0

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	7.15	7.15	71.0	1
Caco-2 CHEMBL614058	IC50	7.06	7.06	87.0	1
HeLa CHEMBL399	IC50	6.97	6.97	108.0	1
MCF7 CHEMBL387	IC50	6.92	6.92	120.0	1
WI-38 CHEMBL614391	IC50	6.06	6.06	879.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	71.0	nM	7.15	Anticancer activity against human HepG2 cells incubated for 72 hrs by MTT assay	36921275
Caco-2	IC50	=	87.0	nM	7.06	Anticancer activity against human Caco-2 cells incubated for 72 hrs by MTT assay	36921275
HeLa	IC50	=	108.0	nM	6.97	Anticancer activity against human HeLa cells incubated for 72 hrs by MTT assay	36921275
MCF7	IC50	=	120.0	nM	6.92	Anticancer activity against human MCF7 cells incubated for 72 hrs by MTT assay	36921275
WI-38	IC50	=	879.0	nM	6.06	Cytotoxicity in human WI-38 cells assessed as reduction in cell viability incuba...	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	HepG2	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

Data from ChEMBL 36 via Core Engine