Compound Detail

CHEMBL4747488

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O=C(NCCN1CCCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4747488
Phase	Preclinical
Structure Type	MOL
InChI Key	PVQMNPDPHHUNAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.3

MW (Da)

2.58

ALogP

HBA

HBD

71.3

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 4 CHEMBL3524	IC50	7.52	7.06	30.0	2
Histone deacetylase 9 CHEMBL4145	IC50	7.16	7.16	70.0	1
Histone deacetylase 5 CHEMBL2563	IC50	7.05	7.05	90.0	1
Histone deacetylase 7 CHEMBL2716	IC50	6.85	6.85	140.0	1
Histone deacetylase 8 CHEMBL3192	IC50	5.55	5.55	2800.0	1
Unchecked CHEMBL612545	IC50	5.43	5.43	3700.0	1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363	IC50	5.29	5.29	5100.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.01	5.01	9800.0	1
Histone deacetylase 1 CHEMBL325	IC50	4.89	4.89	13000.0	1
Histone deacetylase 2 CHEMBL1937	IC50	4.58	4.58	26000.0	1

Parameter	Value	Units	Species
CL	76.0	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 4	IC50	=	30.0	nM	7.52	Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge...	33738065
Histone deacetylase 9	IC50	=	70.0	nM	7.16	Inhibition of HDAC9 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge...	33738065
Histone deacetylase 5	IC50	=	90.0	nM	7.05	Inhibition of HDAC5 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge...	33738065
Histone deacetylase 7	IC50	=	140.0	nM	6.85	Inhibition of HDAC7 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge...	33738065
Histone deacetylase 4	IC50	=	250.0	nM	6.6	Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC ...	33738065
Histone deacetylase 8	IC50	=	2800.0	nM	5.55	Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA) as substrate by fluoroge...	33738065
Unchecked	IC50	=	3700.0	nM	5.43	Inhibition of Class 1/2b HDAC in human Jurkat E6.1 cells using Boc-Lys-(Ac)-AMC ...	33738065
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	IC50	=	5100.0	nM	5.29	Inhibition of HDAC3/NCOR2 (unknown origin) using Boc-Lys(Ac) as substrate by flu...	33738065
Histone deacetylase 6	IC50	=	9800.0	nM	5.01	Inhibition of HDAC6 (unknown origin) expressed in human HEK-Freestyle cells usin...	33738065
Histone deacetylase 1	IC50	=	13000.0	nM	4.89	Inhibition of HDAC1 (unknown origin) using Ac-Arg-Gly-Lys(Ac) as substrate by fl...	33738065
Histone deacetylase 2	IC50	=	26000.0	nM	4.58	Inhibition of HDAC2 (unknown origin) using Ac-Arg-Gly-Lys(Ac) as substrate by fl...	33738065

PubMed	DOI	Target Context	# Activities
33738065	10.1021/acsmedchemlett.0c00532	ADMET	3
33738065	10.1021/acsmedchemlett.0c00532	Histone deacetylase 4	2
33738065	10.1021/acsmedchemlett.0c00532	Unchecked	2
33738065	10.1021/acsmedchemlett.0c00532	Histone deacetylase 5	1
33738065	10.1021/acsmedchemlett.0c00532	Histone deacetylase 7	1
33738065	10.1021/acsmedchemlett.0c00532	Histone deacetylase 9	1
33738065	10.1021/acsmedchemlett.0c00532	Histone deacetylase 1	1
33738065	10.1021/acsmedchemlett.0c00532	Histone deacetylase 2	1
33738065	10.1021/acsmedchemlett.0c00532	Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	1
33738065	10.1021/acsmedchemlett.0c00532	Histone deacetylase 8	1
33738065	10.1021/acsmedchemlett.0c00532	Histone deacetylase 6	1
33738065	10.1021/acsmedchemlett.0c00532	No relevant target	1

Data from ChEMBL 36 via Core Engine