Compound Detail

CHEMBL266780

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL266780
Phase	Preclinical
Structure Type	MOL
InChI Key	DATNNMBFPMYEKO-XCVCLJGOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.3

MW (Da)

3.20

ALogP

HBA

HBD

80.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homo sapiens CHEMBL372	IC50	5.65	5.44	2230.0	2
L1210 CHEMBL386	IC50	5.13	5.13	7320.0	1
P388 CHEMBL389	IC50	4.88	4.88	13140.0	1
Plasmodium falciparum CHEMBL364	IC50	4.69	4.69	20400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homo sapiens	IC50	=	2230.0	nM	5.65	Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells	9544201
Homo sapiens	IC50	=	5940.0	nM	5.23	Concentration required to inhibit 50% growth of human Molt 4/C8 T-lymphocyte cel...	9544201
L1210	IC50	=	7320.0	nM	5.13	Concentration required to inhibit 50% growth of L1210 leukemia cells	9544201
P388	IC50	=	13140.0	nM	4.88	Inhibition of proliferation of murine P388 cells	9544201
Plasmodium falciparum	IC50	=	20400.0	nM	4.69	Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1	11728189

PubMed	DOI	Target Context	# Activities
9544201	10.1021/jm970432t	Homo sapiens	2
9544201	10.1021/jm970432t	P388	1
9544201	10.1021/jm970432t	L1210	1
11728189	10.1021/jm0101747	Plasmodium falciparum	1
-	10.1007/s00044-010-9305-6	Culex quinquefasciatus	1

Data from ChEMBL 36 via Core Engine