Compound Detail

CHEMBL286151

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O=C(/C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL286151
Phase	Preclinical
Structure Type	MOL
InChI Key	QLXBMZAOTHBHSM-IZZDOVSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

253.3

MW (Da)

3.49

ALogP

HBA

HBD

60.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 1 meas. best 4.86

IC50 1 meas. best 6.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1B1 CHEMBL4878	IC50	6.55	6.55	280.0	1
Trypanosoma cruzi CHEMBL368	EC50	4.86	4.86	13900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1B1	IC50	=	280.0	nM	6.55	Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin	37315474
Trypanosoma cruzi	EC50	=	13900.0	nM	4.86	Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i...	31000155

PubMed	DOI	Target Context	# Activities
24012185	10.1016/j.bmcl.2013.08.061	Rattus norvegicus	7
24012185	10.1016/j.bmcl.2013.08.061	No relevant target	2
8496911	10.1021/jm00062a016	Homo sapiens	1
1995902	10.1021/jm00106a046	Salmonella typhimurium	1
1995902	10.1021/jm00106a046	No relevant target	1
31000155	10.1016/j.bmcl.2019.04.020	Trypanosoma cruzi	1
31000155	10.1016/j.bmcl.2019.04.020	L929	1
31000155	10.1016/j.bmcl.2019.04.020	Unchecked	1
37315474	10.1016/j.ejmech.2023.115552	Cytochrome P450 1B1	1

Data from ChEMBL 36 via Core Engine