Compound Detail

CHEMBL5409734

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O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1Cc1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5409734
Phase	Preclinical
Structure Type	MOL
InChI Key	XUHQMVJEUJQWFZ-REZTVBANSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.2

MW (Da)

2.75

ALogP

HBA

HBD

109.3

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	7.17	7.17	67.0	1
MCF7 CHEMBL387	IC50	7.1	7.1	80.0	1
WI-38 CHEMBL614391	IC50	6.92	6.92	119.0	1
HeLa CHEMBL399	IC50	6.74	6.74	183.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	67.0	nM	7.17	Anticancer activity against human HepG2 cells incubated for 72 hrs by MTT assay	36921275
MCF7	IC50	=	80.0	nM	7.1	Anticancer activity against human MCF7 cells incubated for 72 hrs by MTT assay	36921275
WI-38	IC50	=	119.0	nM	6.92	Cytotoxicity in human WI-38 cells assessed as reduction in cell viability incuba...	36921275
HeLa	IC50	=	183.0	nM	6.74	Anticancer activity against human HeLa 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	HepG2	2
36921275	10.1021/acs.jmedchem.2c01408	HeLa	1

Data from ChEMBL 36 via Core Engine