Compound Detail

CHEMBL2425958

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Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2425958
Phase	Preclinical
Structure Type	MOL
InChI Key	NVEBAMFLYZFKKW-CSKARUKUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.4

MW (Da)

2.47

ALogP

HBA

HBD

84.2

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.54

EC50 4 meas. best 5.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.54	7.54	29.0	1
Histone deacetylase 8 CHEMBL3192	IC50	5.76	5.76	1750.0	1
Histone deacetylase 1 CHEMBL325	IC50	5.73	5.73	1880.0	1
Histone deacetylase 11 CHEMBL3310	IC50	5.39	5.39	4080.0	1
Histone deacetylase 2 CHEMBL1937	IC50	5.19	5.19	6450.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.19	5.19	6500.0	1
PC-12 CHEMBL612556	EC50	5.19	5.165	6500.0	2
SH-SY5Y CHEMBL614910	EC50	5.17	5.105	6800.0	2
Cytochrome P450 2C9 CHEMBL3397	IC50	5.04	5.04	9100.0	1
Amyloid-beta precursor protein CHEMBL2487	IC50	5.02	5.02	9500.0	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 human recombinant HDAC6 expressed in baculovirus/sf9 cells using R...	23905680
Histone deacetylase 8	IC50	=	1750.0	nM	5.76	Inhibition of human recombinant HDAC8 expressed in baculovirus/sf9 cells using R...	23905680
Histone deacetylase 1	IC50	=	1880.0	nM	5.73	Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using R...	23905680
Histone deacetylase 11	IC50	=	4080.0	nM	5.39	Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using ...	23905680
PC-12	EC50	=	6500.0	nM	5.19	Increase of synaptic activity in rat PC12 cells after 5 days by fluorescence ass...	23905680
Cytochrome P450 3A4	IC50	=	6500.0	nM	5.19	Inhibition of CYP3A4 (unknown origin) using Vivid BOMR as substrate	23905680
Histone deacetylase 2	IC50	=	6450.0	nM	5.19	Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using R...	23905680
SH-SY5Y	EC50	=	6800.0	nM	5.17	Increase of synaptic activity in human SH-SY5Y cells after 5 days by fluorescenc...	23905680
PC-12	EC50	=	7300.0	nM	5.14	Induction of neurite outgrowth in rat PC12 cells after 5 days	23905680
SH-SY5Y	EC50	=	9200.0	nM	5.04	Induction of neurite outgrowth in human SH-SY5Y cells after 5 days	23905680
Cytochrome P450 2C9	IC50	=	9100.0	nM	5.04	Inhibition of CYP2C9 (unknown origin) using Vivid OOMR as substrate	23905680
Amyloid-beta precursor protein	IC50	=	9500.0	nM	5.02	Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavi...	23905680

PubMed	DOI	Target Context	# Activities
23905680	10.1021/jm400564j	PC-12	6
23905680	10.1021/jm400564j	Unchecked	4
23905680	10.1021/jm400564j	SH-SY5Y	3
23905680	10.1021/jm400564j	Amyloid-beta precursor protein	2
23905680	10.1021/jm400564j	Mus musculus	2
23905680	10.1021/jm400564j	Histone deacetylase 1	1
23905680	10.1021/jm400564j	Vero	1
23905680	10.1021/jm400564j	Histone deacetylase 2	1
23905680	10.1021/jm400564j	Histone deacetylase 8	1
23905680	10.1021/jm400564j	Histone deacetylase 6	1
23905680	10.1021/jm400564j	Histone deacetylase 11	1
23905680	10.1021/jm400564j	Poly [ADP-ribose] polymerase 1	1
23905680	10.1021/jm400564j	Voltage-gated inwardly rectifying potassium channel KCNH2	1
23905680	10.1021/jm400564j	Cytochrome P450 3A4	1
23905680	10.1021/jm400564j	Cytochrome P450 2C9	1
23905680	10.1021/jm400564j	Cytochrome P450 2C19	1
23905680	10.1021/jm400564j	Cytochrome P450 2D6	1
23905680	10.1021/jm400564j	Cytochrome P450 1A2	1
23905680	10.1021/jm400564j	ADMET	1

Data from ChEMBL 36 via Core Engine