Compound Detail

CHEMBL4244764

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CC(Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)C12CC3CC(CC(C3)C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4244764
Phase	Preclinical
Structure Type	MOL
InChI Key	XNBWKNWCSWBFRL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.5

MW (Da)

2.78

ALogP

HBA

HBD

107.5

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.42

EC50 1 meas. best 7.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	Ki	8.42	7.87	3.8	2
Histone deacetylase 11 CHEMBL3310	Ki	7.42	7.42	38.0	1
Polyamine deacetylase HDAC10 CHEMBL5103	Ki	7.3	7.3	50.0	1
Histone deacetylase 3 CHEMBL1829	Ki	7.24	7.24	58.0	1
HuT78 CHEMBL613978	EC50	7.01	7.01	98.0	1
Histone deacetylase 6 CHEMBL1865	Ki	6.89	6.89	130.0	1
Histone deacetylase 2 CHEMBL1937	Ki	6.89	6.89	130.0	1
Histone deacetylase 8 CHEMBL3192	Ki	6.5	6.5	320.0	1
Histone deacetylase 5 CHEMBL2563	Ki	5.38	5.38	4200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	Ki	=	3.8	nM	8.42	Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hr...	30122227
Histone deacetylase 11	Ki	=	38.0	nM	7.42	Inhibition of human recombinant HDAC11 using fluorogenic HDAC substrate class 2a...	30122227
Histone deacetylase 1	Ki	=	48.0	nM	7.32	Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate after 15 ...	30122227
Polyamine deacetylase HDAC10	Ki	=	50.0	nM	7.3	Inhibition of human recombinant HDAC10 using fluorogenic HDAC substrate after 45...	30122227
Histone deacetylase 3	Ki	=	58.0	nM	7.24	Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate after 10 ...	30122227
HuT78	EC50	=	98.0	nM	7.01	Pro-apoptotic activity in human HUT78 cells after 18 hrs by caspase-Glo 3/7 assa...	30122227
Histone deacetylase 2	Ki	=	130.0	nM	6.89	Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate after 15 ...	30122227
Histone deacetylase 6	Ki	=	130.0	nM	6.89	Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate after 30 ...	30122227
Histone deacetylase 8	Ki	=	320.0	nM	6.5	Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate after 15 ...	30122227
Histone deacetylase 5	Ki	=	4200.0	nM	5.38	Inhibition of human recombinant HDAC5 using fluorogenic HDAC substrate class 2a ...	30122227

PubMed	DOI	Target Context	# Activities
30122227	10.1016/j.bmcl.2018.06.029	Unchecked	7
30122227	10.1016/j.bmcl.2018.06.029	Histone deacetylase 1	2
30122227	10.1016/j.bmcl.2018.06.029	No relevant target	2
30122227	10.1016/j.bmcl.2018.06.029	Histone deacetylase 7	1
30122227	10.1016/j.bmcl.2018.06.029	Histone deacetylase 11	1
30122227	10.1016/j.bmcl.2018.06.029	NAD-dependent protein deacetylase sirtuin-7	1
30122227	10.1016/j.bmcl.2018.06.029	NAD-dependent protein deacetylase sirtuin-3, mitochondrial	1
30122227	10.1016/j.bmcl.2018.06.029	NAD-dependent protein deacetylase sirtuin-2	1
30122227	10.1016/j.bmcl.2018.06.029	NAD-dependent protein deacetylase sirtuin-1	1
30122227	10.1016/j.bmcl.2018.06.029	Polyamine deacetylase HDAC10	1
30122227	10.1016/j.bmcl.2018.06.029	Histone deacetylase 6	1
30122227	10.1016/j.bmcl.2018.06.029	Histone deacetylase 9	1
30122227	10.1016/j.bmcl.2018.06.029	Histone deacetylase 5	1
30122227	10.1016/j.bmcl.2018.06.029	Histone deacetylase 4	1
30122227	10.1016/j.bmcl.2018.06.029	Histone deacetylase 8	1
30122227	10.1016/j.bmcl.2018.06.029	Histone deacetylase 3	1
30122227	10.1016/j.bmcl.2018.06.029	Histone deacetylase 2	1
30122227	10.1016/j.bmcl.2018.06.029	HuT78	1
30122227	10.1016/j.bmcl.2018.06.029	ADMET	1

Data from ChEMBL 36 via Core Engine