Compound Detail

CHEMBL4751082

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O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(OC(F)(F)F)cc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4751082
Phase	Preclinical
Structure Type	MOL
InChI Key	DWYXNGVQEJZWQA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.4

MW (Da)

5.15

ALogP

HBA

HBD

83.5

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.54	7.54	29.0	1
Class 1 histone deacetylase CHEMBL4523988	IC50	6.17	6.17	670.0	1
Amyloid-beta precursor protein CHEMBL2487	IC50	5.46	5.46	3500.0	1
Acetylcholinesterase CHEMBL220	IC50	5.44	5.44	3650.0	1
Histone deacetylase 4 CHEMBL3524	IC50	4.83	4.83	14710.0	1
Histone deacetylase 5 CHEMBL2563	IC50	4.8	4.8	15830.0	1
Histone deacetylase 7 CHEMBL2716	IC50	4.75	4.75	17880.0	1
Histone deacetylase 9 CHEMBL4145	IC50	4.51	4.51	31100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	29.0	nM	7.54	Inhibition of recombinant human full-length N-terminal GST-tagged HDAC6 expresse...	32151835
Class 1 histone deacetylase	IC50	=	670.0	nM	6.17	Inhibition of class 1 HDAC in human HeLa cell nuclear extract using Boc-Lys(Ac)-...	32151835
Amyloid-beta precursor protein	IC50	=	3500.0	nM	5.46	Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation after 24 ...	32151835
Acetylcholinesterase	IC50	=	3650.0	nM	5.44	Inhibition of recombinant human C-terminal 6His-tagged AChE (Glu32 to Leu614 res...	32151835
Histone deacetylase 4	IC50	=	14710.0	nM	4.83	Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC...	32151835
Histone deacetylase 5	IC50	=	15830.0	nM	4.8	Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residue...	32151835
Histone deacetylase 7	IC50	=	17880.0	nM	4.75	Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues...	32151835
Histone deacetylase 9	IC50	=	31100.0	nM	4.51	Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residue...	32151835

PubMed	DOI	Target Context	# Activities
32151835	10.1016/j.ejmech.2020.112193	Amyloid-beta precursor protein	2
32151835	10.1016/j.ejmech.2020.112193	Class 1 histone deacetylase	1
32151835	10.1016/j.ejmech.2020.112193	Histone deacetylase 7	1
32151835	10.1016/j.ejmech.2020.112193	Histone deacetylase 4	1
32151835	10.1016/j.ejmech.2020.112193	Histone deacetylase 5	1
32151835	10.1016/j.ejmech.2020.112193	Histone deacetylase 9	1
32151835	10.1016/j.ejmech.2020.112193	Histone deacetylase 6	1
32151835	10.1016/j.ejmech.2020.112193	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine