Compound Detail

CHEMBL227120

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CN(C)c1ccc(NC(=O)NCCCCCCC(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL227120
Phase	Preclinical
Structure Type	MOL
InChI Key	ZYOHRYKXMFPCNU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

322.4

MW (Da)

2.33

ALogP

HBA

HBD

93.7

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H26N4O3
MW	322.41
Aromatic Rings	1
Heavy Atoms	23
NP-Likeness	-1.23

Activity Summary

IC50 16 meas. best 7.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.46	7.46	34.5	1
Plasmodium falciparum CHEMBL364	IC50	7.4	6.7725	40.0	8
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.9	6.9	125.0	1
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	6.75	6.75	176.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.68	6.68	209.0	1
Histone deacetylase 2 CHEMBL1937	IC50	6.19	6.19	647.0	1
Histone deacetylase CHEMBL2093865	IC50	6.16	6.16	700.0	1
Histone deacetylase 8 CHEMBL3192	IC50	5.76	5.76	1740.0	1
SQ20B CHEMBL614939	IC50	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	34.5	nM	7.46	Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assa...	17539623
Plasmodium falciparum	IC50	=	40.0	nM	7.4	Potentiation of chloroquine-induced anitiparasitic activity in chloroquine-resis...	-
Plasmodium falciparum	IC50	=	60.0	nM	7.22	Potentiation of chloroquine-induced anitiparasitic activity in chloroquine-resis...	-
NON-PROTEIN TARGET	IC50	=	125.0	nM	6.9	Antiparasitic activity against chloroquine-resistant/verapamil-sensitive Plasmod...	-
Plasmodium falciparum	IC50	=	175.0	nM	6.76	Antiparasitic activity against chloroquine-resistant/verapamil-sensitive Plasmod...	-
Polyamine deacetylase HDAC10	IC50	=	176.0	nM	6.75	Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based ass...	17539623
Plasmodium falciparum	IC50	=	185.0	nM	6.73	Antiparasitic activity against chloroquine-resistant/verapamil-sensitive Plasmod...	-
Histone deacetylase 1	IC50	=	209.0	nM	6.68	Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assa...	17539623
Plasmodium falciparum	IC50	=	250.0	nM	6.6	Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum HB3	-
Plasmodium falciparum	IC50	=	250.0	nM	6.6	Antiparasitic activity against chloroquine-resistant/verapamil-sensitive Plasmod...	-
Plasmodium falciparum	IC50	=	300.0	nM	6.52	Antiparasitic activity against chloroquine-resistant/verapamil-insensitive Plasm...	-
Plasmodium falciparum	IC50	=	450.0	nM	6.35	Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum 3D7	-
Histone deacetylase 2	IC50	=	647.0	nM	6.19	Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assa...	17539623
Histone deacetylase	IC50	=	700.0	nM	6.16	Inhibition of HDAC from human HeLa cells	18247554
Histone deacetylase 8	IC50	=	1740.0	nM	5.76	Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assa...	17539623
SQ20B	IC50	=	10000.0	nM	5.0	Inhibition of human SQ20B cells	18247554

Literature References

PubMed	DOI	Target Context	# Activities
17539623	10.1021/jm070178x	Histone deacetylase 1	1
17539623	10.1021/jm070178x	Histone deacetylase 2	1
17539623	10.1021/jm070178x	Histone deacetylase 8	1
17539623	10.1021/jm070178x	Polyamine deacetylase HDAC10	1
17539623	10.1021/jm070178x	Histone deacetylase 6	1
18247554	10.1021/jm7011408	Histone deacetylase	1
18247554	10.1021/jm7011408	SQ20B	1

Data from ChEMBL 36 via Core Engine