Compound Detail

CHEMBL4762873

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O=C(NO)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4762873
Phase	Preclinical
Structure Type	MOL
InChI Key	HYCPLKOVNZFNAS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

329.4

MW (Da)

4.25

ALogP

HBA

HBD

74.2

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H15N3O2
MW	329.36
Aromatic Rings	4
Heavy Atoms	25
NP-Likeness	-0.73

Activity Summary

IC50 11 meas. best 7.6

EC50 2 meas. best 5.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.6	7.6	25.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.47	6.47	340.0	1
Class 1 histone deacetylase CHEMBL4523988	IC50	6.26	6.26	550.0	1
Histone deacetylase 9 CHEMBL4145	IC50	6.24	6.24	570.0	1
Histone deacetylase 7 CHEMBL2716	IC50	6.19	6.19	650.0	1
Acetylcholinesterase CHEMBL220	IC50	6.14	6.14	720.0	1
Histone deacetylase 5 CHEMBL2563	IC50	6.07	6.07	850.0	1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363	IC50	5.91	5.91	1220.0	1
Histone deacetylase 2 CHEMBL1937	IC50	5.8	5.8	1570.0	1
Histone deacetylase 4 CHEMBL3524	IC50	5.65	5.65	2240.0	1
Amyloid-beta precursor protein CHEMBL2487	IC50	5.52	5.52	3000.0	1
Histone deacetylase 6 CHEMBL1865	EC50	5.1	5.1	8000.0	1
Class 1 histone deacetylase CHEMBL4523988	EC50	5.1	5.1	7960.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.5653	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	25.0	nM	7.6	Inhibition of recombinant human full-length N-terminal GST-tagged HDAC6 expresse...	32151835
Histone deacetylase 1	IC50	=	340.0	nM	6.47	Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 resid...	32151835
Class 1 histone deacetylase	IC50	=	550.0	nM	6.26	Inhibition of class 1 HDAC in human HeLa cell nuclear extract using Boc-Lys(Ac)-...	32151835
Histone deacetylase 9	IC50	=	570.0	nM	6.24	Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residue...	32151835
Histone deacetylase 7	IC50	=	650.0	nM	6.19	Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues...	32151835
Acetylcholinesterase	IC50	=	720.0	nM	6.14	Inhibition of recombinant human C-terminal 6His-tagged AChE (Glu32 to Leu614 res...	32151835
Histone deacetylase 5	IC50	=	850.0	nM	6.07	Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residue...	32151835
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	IC50	=	1220.0	nM	5.91	Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/...	32151835
Histone deacetylase 2	IC50	=	1570.0	nM	5.8	Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to 488 residues) ...	32151835
Histone deacetylase 4	IC50	=	2240.0	nM	5.65	Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged HDAC...	32151835
Amyloid-beta precursor protein	IC50	=	3000.0	nM	5.52	Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation after 24 ...	32151835
Class 1 histone deacetylase	EC50	=	7960.0	nM	5.1	Inhibition of Class 1 HDAC in human Neuro2a cells assessed as increase in acetyl...	32151835
Histone deacetylase 6	EC50	=	8000.0	nM	5.1	Inhibition of HDAC6 in human Neuro2a cells assessed as increase in alpha-tubulin...	32151835

Literature References

PubMed	DOI	Target Context	# Activities
32151835	10.1016/j.ejmech.2020.112193	ADMET	5
32151835	10.1016/j.ejmech.2020.112193	Class 1 histone deacetylase	3
32151835	10.1016/j.ejmech.2020.112193	Histone deacetylase 6	3
32151835	10.1016/j.ejmech.2020.112193	Amyloid-beta precursor protein	2
32151835	10.1016/j.ejmech.2020.112193	Unchecked	2
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	Acetylcholinesterase	1
32151835	10.1016/j.ejmech.2020.112193	Histone deacetylase 1	1
32151835	10.1016/j.ejmech.2020.112193	Histone deacetylase 2	1
32151835	10.1016/j.ejmech.2020.112193	Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	1

Data from ChEMBL 36 via Core Engine