Compound Detail

CHEMBL3903253

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O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCC3(CC2)OCCO3)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3903253
Phase	Preclinical
Structure Type	MOL
InChI Key	DZTBKHYBGCZCBN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

2.36

ALogP

HBA

HBD

105.6

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	8.41	8.41	3.9	2
Histone deacetylase 1 CHEMBL325	IC50	6.15	6.15	703.0	2
Histone deacetylase 2 CHEMBL1937	IC50	6.08	5.9667	833.0	3
Histone deacetylase 3 CHEMBL1829	IC50	5.74	5.74	1821.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 6	IC50	=	3.9	nM	8.41	Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co...	-
Histone deacetylase 6	IC50	=	3.9	nM	8.41	HDAC Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the fin...	-
Histone deacetylase 1	IC50	=	703.0	nM	6.15	Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co...	-
Histone deacetylase 1	IC50	=	703.0	nM	6.15	HDAC Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the fin...	-
Histone deacetylase 2	IC50	=	833.0	nM	6.08	Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co...	-
Histone deacetylase 2	IC50	=	833.0	nM	6.08	HDAC Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the fin...	-
Histone deacetylase 3	IC50	=	1821.0	nM	5.74	Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the final co...	-
Histone deacetylase 2	IC50	=	1821.0	nM	5.74	HDAC Enzyme Assay: Compounds for testing were diluted in DMSO to 50 fold the fin...	-

Data from ChEMBL 36 via Core Engine