Compound Detail

CHEMBL4862563

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O=C(NO)c1cc(F)c(Cn2nnnc2-c2cccs2)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4862563
Phase	Preclinical
Structure Type	MOL
InChI Key	RCMJXOWHNPWZBG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.3

MW (Da)

1.85

ALogP

HBA

HBD

92.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.72	7.72	19.0	1
Histone deacetylase 7 CHEMBL2716	IC50	6.33	6.33	472.0	1
Histone deacetylase 4 CHEMBL3524	IC50	6.18	6.18	660.0	1
Histone deacetylase 9 CHEMBL4145	IC50	6.18	6.18	658.0	1
Histone deacetylase 5 CHEMBL2563	IC50	6.16	6.16	699.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.0	6.0	996.0	1
Histone deacetylase 11 CHEMBL3310	IC50	5.25	5.25	5662.0	1
Histone deacetylase 3 CHEMBL1829	IC50	5.22	5.22	6045.0	1
Histone deacetylase 1 CHEMBL325	IC50	5.15	5.15	7093.0	1
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	5.06	5.06	8740.0	1
Histone deacetylase 2 CHEMBL1937	IC50	5.04	5.04	9232.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	19.0	nM	7.72	Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expresse...	34795871
Histone deacetylase 7	IC50	=	472.0	nM	6.33	Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues...	34795871
Histone deacetylase 4	IC50	=	660.0	nM	6.18	Inhibition of recombinant human N-terminal GST-tagged and C-terminal His-tagged ...	34795871
Histone deacetylase 9	IC50	=	658.0	nM	6.18	Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residue...	34795871
Histone deacetylase 5	IC50	=	699.0	nM	6.16	Inhibition of recombinant human ful length N-terminal GST-tagged HDAC5 expressed...	34795871
Histone deacetylase 8	IC50	=	996.0	nM	6.0	Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expresse...	34795871
Histone deacetylase 11	IC50	=	5662.0	nM	5.25	Inhibition of recombinant human N-terminal His-tagged HDAC11 expressed in baculo...	34795871
Histone deacetylase 3	IC50	=	6045.0	nM	5.22	Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) ...	34795871
Histone deacetylase 1	IC50	=	7093.0	nM	5.15	Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 ins...	34795871
Polyamine deacetylase HDAC10	IC50	=	8740.0	nM	5.06	Inhibition of recombinant human N-terminal FLAG-tagged HDAC10 (1 to 613 residues...	34795871
Histone deacetylase 2	IC50	=	9232.0	nM	5.04	Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to 488 residues) ...	34795871

PubMed	DOI	Target Context	# Activities
34795871	10.1021/acsmedchemlett.1c00425	Histone deacetylase 1	1
34795871	10.1021/acsmedchemlett.1c00425	Histone deacetylase 6	1
34795871	10.1021/acsmedchemlett.1c00425	Unchecked	1
34795871	10.1021/acsmedchemlett.1c00425	Histone deacetylase 2	1
34795871	10.1021/acsmedchemlett.1c00425	Histone deacetylase 3	1
34795871	10.1021/acsmedchemlett.1c00425	Histone deacetylase 4	1
34795871	10.1021/acsmedchemlett.1c00425	Histone deacetylase 5	1
34795871	10.1021/acsmedchemlett.1c00425	Histone deacetylase 7	1
34795871	10.1021/acsmedchemlett.1c00425	Histone deacetylase 8	1
34795871	10.1021/acsmedchemlett.1c00425	Histone deacetylase 9	1
34795871	10.1021/acsmedchemlett.1c00425	Polyamine deacetylase HDAC10	1
34795871	10.1021/acsmedchemlett.1c00425	Histone deacetylase 11	1

Data from ChEMBL 36 via Core Engine