Compound Detail

CHEMBL6011678

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O=C(NO)c1ccc(Cn2sc3ncccc3c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6011678
Phase	Preclinical
Structure Type	MOL
InChI Key	VLJAVCKTTLIBDT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

301.3

MW (Da)

1.63

ALogP

HBA

HBD

84.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 9.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	9.02	9.02	1.0	1
Histone deacetylase 8 CHEMBL3192	IC50	7.57	7.57	27.1	1
Histone deacetylase 1 CHEMBL325	IC50	6.76	6.76	175.0	1
Histone deacetylase 5 CHEMBL2563	IC50	6.29	6.29	508.0	1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363	IC50	5.88	5.88	1310.0	1
Unchecked CHEMBL612545	IC50	5.85	5.6833	1410.0	3
Histone deacetylase 11 CHEMBL3310	IC50	5.55	5.55	2840.0	1
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	5.37	5.37	4260.0	1
Histone deacetylase 2 CHEMBL1937	IC50	5.27	5.27	5400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	0.958	nM	9.02	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-
Histone deacetylase 8	IC50	=	27.1	nM	7.57	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-
Histone deacetylase 1	IC50	=	175.0	nM	6.76	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-
Histone deacetylase 5	IC50	=	508.0	nM	6.29	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)	IC50	=	1310.0	nM	5.88	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-
Unchecked	IC50	=	1410.0	nM	5.85	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-
Unchecked	IC50	=	1890.0	nM	5.72	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-
Histone deacetylase 11	IC50	=	2840.0	nM	5.55	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-
Unchecked	IC50	=	3310.0	nM	5.48	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-
Polyamine deacetylase HDAC10	IC50	=	4260.0	nM	5.37	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-
Histone deacetylase 2	IC50	=	5400.0	nM	5.27	Biochemical Assay: I. Compound handling: Testing compounds were dissolved in 100...	-

Data from ChEMBL 36 via Core Engine