Compound Detail

CHEMBL2338818

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Cc1c(C(N)=O)sc2c(N3CCC(CCNC(=O)C(C)(C)C)CC3)ncnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2338818
Phase	Preclinical
Structure Type	MOL
InChI Key	NVZUKEJLRYCMHJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.6

MW (Da)

2.87

ALogP

HBA

HBD

101.2

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462	IC50	6.89	6.89	130.0	1
NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461	IC50	6.82	6.82	150.0	1
NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506	IC50	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NAD-dependent protein deacetylase sirtuin-2	IC50	=	130.0	nM	6.89	Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylatio...	23570514
NAD-dependent protein deacetylase sirtuin-3, mitochondrial	IC50	=	150.0	nM	6.82	Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli ...	23570514
NAD-dependent protein deacetylase sirtuin-1	IC50	=	180.0	nM	6.75	Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylatio...	23570514

PubMed	DOI	Target Context	# Activities
23570514	10.1021/jm400204k	NAD-dependent protein deacetylase sirtuin-3, mitochondrial	1
23570514	10.1021/jm400204k	NAD-dependent protein deacetylase sirtuin-2	1
23570514	10.1021/jm400204k	NAD-dependent protein deacetylase sirtuin-1	1

Data from ChEMBL 36 via Core Engine