Compound Detail

CHEMBL2397737

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CC1=CCC(C(=O)/N=C2\CC=C(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)=C/C1=N/C(=O)C1=CC=C/C(=N\C(=O)/N=C2\C=CC=C(C(=O)/N=C3/CC(C(=O)/N=C4\CC=C(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)=CC=C3C)C2)C1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2397737
Phase	Preclinical
Structure Type	MOL
InChI Key	PCBDODYHJJSTJI-YACVUYORSA-H
Parent Compound	CHEMBL3040216
Active Moiety	CHEMBL3040216

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1297.3

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C51H34N6Na6O23S6
MW	1429.19

Activity Summary

IC50 9 meas. best 7.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.02	7.02	95.0	1
NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506	IC50	6.53	6.2133	297.0	3
NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462	IC50	5.94	5.5267	1150.0	3
NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461	IC50	4.66	4.66	22000.0	1
NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183	IC50	4.33	4.33	47000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	95.0	nM	7.02	Inhibition of Plasmodium falciparum falcipain-2 peptidolytic activity using Z-Ph...	23680445
NAD-dependent protein deacetylase sirtuin-1	IC50	=	297.0	nM	6.53	Inhibition of full-length human N-terminal GST-tagged SIRT1 expressed in Escheri...	27153347
NAD-dependent protein deacetylase sirtuin-1	IC50	=	297.0	nM	6.53	Inhibition of SIRT1 (unknown origin)	33738067
NAD-dependent protein deacetylase sirtuin-2	IC50	=	1150.0	nM	5.94	Inhibition of full-length human N-terminal His6-tagged SIRT2 expressed in Escher...	27153347
NAD-dependent protein deacetylase sirtuin-2	IC50	=	1150.0	nM	5.94	Inhibition of SIRT2 (unknown origin)	33738067
NAD-dependent protein deacetylase sirtuin-1	IC50	=	2600.0	nM	5.58	Inhibition of sirtuin 1 (unknown origin)	30342425
NAD-dependent protein deacetylase sirtuin-2	IC50	=	20000.0	nM	4.7	Inhibition of sirtuin 2 (unknown origin)	30342425
NAD-dependent protein deacetylase sirtuin-3, mitochondrial	IC50	=	22000.0	nM	4.66	Inhibition of SIRT3 (unknown origin)	33738067
NAD-dependent protein deacylase sirtuin-5, mitochondrial	IC50	=	47000.0	nM	4.33	Inhibition of sirtuin 5 (unknown origin)	30342425

Literature References

PubMed	DOI	Target Context	# Activities
23680445	10.1016/j.bmc.2013.04.047	Unchecked	3
27669815	10.1021/acs.jmedchem.6b01182	NAD-dependent protein deacetylase sirtuin-1	3
27669815	10.1021/acs.jmedchem.6b01182	No relevant target	3
27153347	10.1016/j.ejmech.2016.04.063	NAD-dependent protein deacetylase sirtuin-2	1
27153347	10.1016/j.ejmech.2016.04.063	NAD-dependent protein deacetylase sirtuin-1	1
27669815	10.1021/acs.jmedchem.6b01182	Albumin	1
30342425	10.1016/j.ejmech.2018.10.028	NAD-dependent protein deacetylase sirtuin-1	1
30342425	10.1016/j.ejmech.2018.10.028	NAD-dependent protein deacetylase sirtuin-2	1
30342425	10.1016/j.ejmech.2018.10.028	NAD-dependent protein deacetylase sirtuin-3, mitochondrial	1
30342425	10.1016/j.ejmech.2018.10.028	NAD-dependent protein deacylase sirtuin-5, mitochondrial	1
33738067	10.1021/acsmedchemlett.0c00559	NAD-dependent protein deacetylase sirtuin-1	1
33738067	10.1021/acsmedchemlett.0c00559	NAD-dependent protein deacetylase sirtuin-2	1
33738067	10.1021/acsmedchemlett.0c00559	NAD-dependent protein deacetylase sirtuin-3, mitochondrial	1

Data from ChEMBL 36 via Core Engine