Compound Detail

CHEMBL3827262

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Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1C2COCC21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3827262
Phase	Preclinical
Structure Type	MOL
InChI Key	IFZXXRSSOBBLAV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.3

MW (Da)

2.91

ALogP

HBA

HBD

64.3

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	6.91	6.91	123.0	1
Histone deacetylase 2 CHEMBL1937	IC50	6.66	6.66	219.0	1
Histone deacetylase 3 CHEMBL1829	IC50	5.83	5.83	1490.0	1

Parameter	Value	Units	Species
T1/2	0.2167	hr	Homo sapiens
T1/2	0.9667	hr	Homo sapiens
T1/2	3.617	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	123.0	nM	6.91	Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged full length human...	27377864
Histone deacetylase 2	IC50	=	219.0	nM	6.66	Inhibition full length human recombinant HDAC2 expressed in baculovirus coexpres...	27377864
Histone deacetylase 3	IC50	=	1490.0	nM	5.83	Inhibition full length human recombinant HDAC3 expressed in baculovirus using ca...	27377864

PubMed	DOI	Target Context	# Activities
27377864	10.1016/j.bmc.2016.06.040	Histone deacetylase 1	4
27377864	10.1016/j.bmc.2016.06.040	Histone deacetylase 2	4
27377864	10.1016/j.bmc.2016.06.040	Histone deacetylase 3	4
27377864	10.1016/j.bmc.2016.06.040	Plasma	1
27377864	10.1016/j.bmc.2016.06.040	ADMET	1

Data from ChEMBL 36 via Core Engine