Compound Detail

CHEMBL4862719

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CCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4862719
Phase	Preclinical
Structure Type	MOL
InChI Key	CXYJWPKRZDYHBA-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.5

MW (Da)

3.15

ALogP

HBA

HBD

83.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 3 CHEMBL1829	IC50	6.52	6.52	300.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.41	6.41	390.0	1
Histone deacetylase 2 CHEMBL1937	IC50	5.47	5.47	3400.0	1
Class 1 histone deacetylase CHEMBL4523988	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 3	IC50	=	300.0	nM	6.52	Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cel...	33854701
Histone deacetylase 1	IC50	=	390.0	nM	6.41	Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human ...	33854701
Histone deacetylase 2	IC50	=	3400.0	nM	5.47	Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human ...	33854701
Class 1 histone deacetylase	IC50	=	11000.0	nM	4.96	Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ...	33854701

PubMed	DOI	Target Context	# Activities
33854701	10.1021/acsmedchemlett.1c00074	Histone deacetylase 1	1
33854701	10.1021/acsmedchemlett.1c00074	Histone deacetylase 2	1
33854701	10.1021/acsmedchemlett.1c00074	Histone deacetylase 3	1
33854701	10.1021/acsmedchemlett.1c00074	Class 1 histone deacetylase	1

Data from ChEMBL 36 via Core Engine