Compound Detail

CHEMBL4776685

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CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1[nH]c(-c2ccccc2)nc1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4776685
Phase	Preclinical
Structure Type	MOL
InChI Key	XGWNKDSIJSHVCT-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.6

MW (Da)

2.82

ALogP

HBA

HBD

121.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.72

EC50 4 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	8.72	8.72	1.9	2
Histone deacetylase 3 CHEMBL1829	IC50	8.6	8.6	2.5	2
Histone deacetylase 2 CHEMBL1937	IC50	7.75	7.745	18.0	2
Class 1 histone deacetylase CHEMBL4523988	EC50	6.57	6.55	269.0	2
Human immunodeficiency virus CHEMBL613758	EC50	6.57	6.55	269.0	2
Histone deacetylase 8 CHEMBL3192	IC50	5.27	5.27	5422.0	2
Histone deacetylase 6 CHEMBL1865	IC50	5.01	5.01	9829.0	2

Parameter	Value	Units	Species
CL	166.0	mL.min-1.kg-1	Rattus norvegicus
F	-	%	Rattus norvegicus
T1/2	6.4	hr	Rattus norvegicus
Vd	45.0	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1.9	nM	8.72	Inhibition of HDAC1 (unknown origin)	32738976
Histone deacetylase 1	IC50	=	1.9	nM	8.72	Inhibition of HDAC1 (unknown origin)	34091041
Histone deacetylase 3	IC50	=	2.5	nM	8.6	Inhibition of HDAC3 (unknown origin)	32738976
Histone deacetylase 3	IC50	=	2.5	nM	8.6	Inhibition of HDAC3 (unknown origin)	34091041
Histone deacetylase 2	IC50	=	18.0	nM	7.75	Inhibition of HDAC2 (unknown origin)	34091041
Histone deacetylase 2	IC50	=	18.1	nM	7.74	Inhibition of HDAC2 (unknown origin)	32738976
Class 1 histone deacetylase	EC50	=	269.0	nM	6.57	Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk...	32738976
Human immunodeficiency virus	EC50	=	269.0	nM	6.57	Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b...	34091041
Class 1 histone deacetylase	EC50	=	294.0	nM	6.53	Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk...	32738976
Human immunodeficiency virus	EC50	=	294.0	nM	6.53	Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS...	34091041
Histone deacetylase 8	IC50	=	5422.0	nM	5.27	Inhibition of HDAC8 (unknown origin)	32738976
Histone deacetylase 8	IC50	=	5422.0	nM	5.27	Inhibition of HDAC8 (unknown origin)	34091041
Histone deacetylase 6	IC50	=	9829.0	nM	5.01	Inhibition of HDAC6 (unknown origin)	32738976
Histone deacetylase 6	IC50	=	9829.0	nM	5.01	Inhibition of HDAC6 (unknown origin)	34091041

PubMed	DOI	Target Context	# Activities
32738976	10.1016/j.bmcl.2020.127367	ADMET	5
32738976	10.1016/j.bmcl.2020.127367	Class 1 histone deacetylase	2
34091041	10.1016/j.bmcl.2021.128168	Human immunodeficiency virus	2
32738976	10.1016/j.bmcl.2020.127367	Histone deacetylase 8	1
32738976	10.1016/j.bmcl.2020.127367	Histone deacetylase 6	1
32738976	10.1016/j.bmcl.2020.127367	Histone deacetylase 2	1
32738976	10.1016/j.bmcl.2020.127367	Histone deacetylase 3	1
32738976	10.1016/j.bmcl.2020.127367	Histone deacetylase 1	1
34091041	10.1016/j.bmcl.2021.128168	Histone deacetylase 1	1
34091041	10.1016/j.bmcl.2021.128168	Histone deacetylase 2	1
34091041	10.1016/j.bmcl.2021.128168	Histone deacetylase 3	1
34091041	10.1016/j.bmcl.2021.128168	Histone deacetylase 6	1
34091041	10.1016/j.bmcl.2021.128168	Histone deacetylase 8	1

Data from ChEMBL 36 via Core Engine