TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 340.332 | Formula: C21H12N2O3
H donors: 0 H acceptors: 2 LogP: 4.31 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: O=c1nc2oc3ccc4c(c3cc2c(=O)n1c1ccccc1)cccc4
InChi: 1S/C21H12N2O3/c24-20-17-12-16-15-9-5-4-6-13(15)10-11-18(16)26-19(17)22-21(25)23(20)14-7-2-1-3-8-14/h1-12H
InChiKey: KIPCUWCLMUBIQX-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	sirtuin 1	Starlite/ChEMBL	References
Homo sapiens	sirtuin 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	Get druggable targets OG5_129944	All targets in OG5_129944
Trypanosoma cruzi	Silent information regulator 2 related protein 1	Get druggable targets OG5_127826	All targets in OG5_127826
Echinococcus granulosus	chromatin regulatory protein sir2	Get druggable targets OG5_127826	All targets in OG5_127826
Giardia lamblia	Hypothetical protein	Get druggable targets OG5_127826	All targets in OG5_127826
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	Get druggable targets OG5_129944	All targets in OG5_129944
Trypanosoma brucei gambiense	silent information regulator 2,NAD-dependent SIR2	Get druggable targets OG5_127826	All targets in OG5_127826
Candida albicans	likely SIR2 family histone deacetylase similar to S. cerevisiae HST2 (YPL015C) involved in telomeric chromatin silencing	Get druggable targets OG5_127826	All targets in OG5_127826
Brugia malayi	NAD-dependent deacetylase SIRT1	Get druggable targets OG5_129944	All targets in OG5_129944
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 3	Get druggable targets OG5_127826	All targets in OG5_127826
Leishmania infantum	silent information regulator 2, putative	Get druggable targets OG5_127826	All targets in OG5_127826
Echinococcus multilocularis	chromatin regulatory protein sir2	Get druggable targets OG5_127826	All targets in OG5_127826
Schistosoma japonicum	ko:K01463 sirtuin 1 (silent mating type information regulation 2, homolog) 1 [EC:3.5.1.-], putative	Get druggable targets OG5_129944	All targets in OG5_129944
Schistosoma mansoni	chromatin regulatory protein sir2	Get druggable targets OG5_127826	All targets in OG5_127826
Loa Loa (eye worm)	transcriptional regulator	Get druggable targets OG5_127826	All targets in OG5_127826
Candida albicans	likely SIR2 family histone deacetylase similar to S. cerevisiae HST2 (YPL015C) involved in telomeric chromatin silencing	Get druggable targets OG5_127826	All targets in OG5_127826
Giardia lamblia	NAD-dependent histone deacetylase Sir2	Get druggable targets OG5_129944	All targets in OG5_129944
Candida albicans	one of two genes similar to S. cerevisiae SIR2 (YDL042C) NAD+-dependent histone deacetylase	Get druggable targets OG5_129944	All targets in OG5_129944
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	Get druggable targets OG5_127826	All targets in OG5_127826
Schistosoma japonicum	ko:K01463 sirtuin (silent mating type information regulation 2 homolog) 2 [EC:3.5.1.-], putative	Get druggable targets OG5_127826	All targets in OG5_127826
Trypanosoma congolense	silent information regulator 2	Get druggable targets OG5_127826	All targets in OG5_127826
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	Get druggable targets OG5_129944	All targets in OG5_129944
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	Get druggable targets OG5_127826	All targets in OG5_127826
Leishmania mexicana	silent information regulator 2, putative,NAD-dependent SIR2, putative	Get druggable targets OG5_127826	All targets in OG5_127826
Leishmania major	silent information regulator 2, putative	Get druggable targets OG5_127826	All targets in OG5_127826
Leishmania braziliensis	NAD-dependent SIR2, putative	Get druggable targets OG5_127826	All targets in OG5_127826
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129944	All targets in OG5_129944
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	Get druggable targets OG5_129944	All targets in OG5_129944
Schistosoma mansoni	chromatin regulatory protein sir2	Get druggable targets OG5_129944	All targets in OG5_129944
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	Get druggable targets OG5_127826	All targets in OG5_127826
Leishmania donovani	Silent information regulator 2 related protein 1	Get druggable targets OG5_127826	All targets in OG5_127826
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129944	All targets in OG5_129944
Trypanosoma brucei	Silent information regulator 2 related protein 1	Get druggable targets OG5_127826	All targets in OG5_127826
Schistosoma mansoni	chromatin regulatory protein sir2	Get druggable targets OG5_127826	All targets in OG5_127826
Candida albicans	one of two genes similar to S. cerevisiae SIR2 (YDL042C) NAD+-dependent histone deacetylase	Get druggable targets OG5_129944	All targets in OG5_129944
Brugia malayi	transcriptional regulator, Sir2 family protein	Get druggable targets OG5_127826	All targets in OG5_127826
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	Get druggable targets OG5_129944	All targets in OG5_129944
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	Get druggable targets OG5_129944	All targets in OG5_129944
Trypanosoma cruzi	Silent information regulator 2 related protein 1	Get druggable targets OG5_127826	All targets in OG5_127826
Echinococcus granulosus	NAD dependent deacetylase sirtuin 3	Get druggable targets OG5_127826	All targets in OG5_127826
Schistosoma japonicum	expressed protein	Get druggable targets OG5_129944	All targets in OG5_129944
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	Get druggable targets OG5_127826	All targets in OG5_127826
Schistosoma mansoni	chromatin regulatory protein sir2	Get druggable targets OG5_127826	All targets in OG5_127826

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	transcriptional regulatory protein sir2a	sirtuin 2	234 aa	207 aa	26.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 6	0.004	0.0185	0.0185
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0129	0.6719	0.6889
Echinococcus multilocularis	chromatin regulatory protein sir2	0.0154	0.8555	0.8555
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 3	0.0154	0.8555	0.8555
Schistosoma mansoni	chromatin regulatory protein sir2	0.0171	0.9754	0.9754
Schistosoma mansoni	chromatin regulatory protein sir2	0.0154	0.8555	0.8555
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.004	0.0185	0.0189
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.6719	0.6719
Echinococcus granulosus	tar DNA binding protein	0.0129	0.6719	0.6719
Leishmania major	sir2-family protein-like protein	0.004	0.0185	0.0216
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0167	0.951	0.975
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.004	0.0185	0.0189
Mycobacterium tuberculosis	Transcriptional regulatory protein	0.004	0.0185	0.5
Leishmania major	NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe	0.004	0.0185	0.0216
Mycobacterium ulcerans	NAD-dependent deacetylase	0.004	0.0185	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0719	0.0719
Schistosoma mansoni	hypothetical protein	0.0174	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0719	0.0719
Brugia malayi	NAD-dependent deacetylase SIRT1	0.0171	0.9754	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0719	0.0719
Plasmodium vivax	NAD-dependent deacetylase, putative	0.004	0.0185	0.5
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.004	0.0185	0.0216
Plasmodium falciparum	transcriptional regulatory protein sir2b	0.004	0.0185	0.5
Schistosoma mansoni	alpha-glucosidase	0.0144	0.7808	0.7808
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0719	0.0719
Echinococcus granulosus	chromatin regulatory protein sir2	0.0154	0.8555	0.8555
Brugia malayi	RNA recognition motif domain containing protein	0.0129	0.6719	0.6889
Toxoplasma gondii	histone deacetylase SIR2	0.004	0.0185	1
Loa Loa (eye worm)	hypothetical protein	0.0171	0.9754	1
Loa Loa (eye worm)	sirtuin 4	0.004	0.0185	0.0189
Echinococcus granulosus	NAD dependent deacetylase sirtuin 6	0.004	0.0185	0.0185
Echinococcus granulosus	NAD dependent deacetylase sirtuin 7	0.004	0.0185	0.0185
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0719	0.0719
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0167	0.951	0.951
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0719	0.0719
Plasmodium falciparum	transcriptional regulatory protein sir2a	0.004	0.0185	0.5
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0154	0.8555	0.877
Schistosoma mansoni	chromatin regulatory protein sir2	0.004	0.0185	0.0185
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0154	0.8555	0.877
Schistosoma mansoni	chromatin regulatory protein sir2	0.0154	0.8555	0.8555
Brugia malayi	transcriptional regulator, Sir2 family protein	0.004	0.0185	0.0189
Giardia lamblia	Hypothetical protein	0.0154	0.8555	0.8746
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0185	0.5
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0167	0.951	0.975
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.6719	0.6719
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.0171	0.9754	1
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.004	0.0185	0.0216
Brugia malayi	RNA binding protein	0.0129	0.6719	0.6889
Brugia malayi	TAR-binding protein	0.0129	0.6719	0.6889
Toxoplasma gondii	histone deacetylase SIR2-like	0.004	0.0185	1
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.6719	0.6719
Echinococcus granulosus	NAD dependent deacetylase sirtuin 3	0.0154	0.8555	0.8555
Loa Loa (eye worm)	transcriptional regulator	0.0154	0.8555	0.877
Echinococcus multilocularis	geminin	0.0174	1	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0171	0.9754	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.0154	0.8555	0.8555
Loa Loa (eye worm)	transcriptional regulator	0.004	0.0185	0.0189
Echinococcus multilocularis	tar DNA binding protein	0.0129	0.6719	0.6719
Schistosoma mansoni	chromatin regulatory protein sir2	0.004	0.0185	0.0185
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 7	0.004	0.0185	0.0185
Mycobacterium ulcerans	Sir2-like regulatory protein	0.004	0.0185	0.5
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.004	0.0185	0.0216
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0719	0.0738
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.6719	0.6719
Entamoeba histolytica	hypothetical protein, conserved	0.004	0.0185	0.0216
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0171	0.9754	1
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0154	0.8555	1
Trypanosoma brucei	Silent information regulator 2 related protein 3	0.004	0.0185	0.0216
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0167	0.951	0.951
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0719	0.0738
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0154	0.8555	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.004	0.0185	0.0189
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0171	0.9754	1
Trypanosoma brucei	SIR2-like protein 4, putative	0.004	0.0185	0.0216
Trypanosoma brucei	Silent information regulator 2 related protein 1	0.0154	0.8555	1
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0154	0.8555	1
Loa Loa (eye worm)	transcriptional regulator	0.004	0.0185	0.0189
Schistosoma mansoni	alpha-glucosidase	0.0144	0.7808	0.7808
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.0171	0.9754	0.9754
Echinococcus granulosus	lysosomal alpha glucosidase	0.0167	0.951	0.951
Loa Loa (eye worm)	RNA binding protein	0.0129	0.6719	0.6889
Loa Loa (eye worm)	TAR-binding protein	0.0129	0.6719	0.6889
Onchocerca volvulus		0.0097	0.4357	0.5
Entamoeba histolytica	NAD-dependent deacetylase 1, putative	0.004	0.0185	0.0216
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.004	0.0185	0.0189
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.004	0.0185	0.0189
Schistosoma mansoni	chromatin regulatory protein sir2	0.004	0.0185	0.0185
Leishmania major	silent information regulator 2, putative	0.0154	0.8555	1
Schistosoma mansoni	tar DNA-binding protein	0.0129	0.6719	0.6719
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0154	0.8555	0.877
Brugia malayi	transcriptional regulator, Sir2 family protein	0.004	0.0185	0.0189
Schistosoma mansoni	hypothetical protein	0.0174	1	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0171	0.9754	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.6857	0.703
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0719	0.0719
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.0171	0.9754	0.9754
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0154	0.8555	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Protection against mutant PABPN1-induced toxicity in transgenic Caenorhabditis elegans coexpressing nuclear GFP and PABPN1-A13 assessed as inhibition of nuclear collapse at 11.1 uM	ChEMBL.	20041717
Activity (functional)		Protection against mutant PABPN1-induced toxicity in transgenic Caenorhabditis elegans coexpressing nuclear GFP and PABPN1-A13 assessed as inhibition of deffective worm motility at 11.1 uM	ChEMBL.	20041717
Activity (functional)		Effect on nuclear integrity in transgenic Caenorhabditis elegans coexpressing nuclear GFP and normal PABPN1-A10	ChEMBL.	20041717
IC50 (binding)	= 8.4 uM	Inhibition of human recombinant SIRT1 by Flour de Lys assay	ChEMBL.	20041717
IC50 (binding)	= 8.4 uM	Inhibition of human recombinant SIRT1 expressed in Escherichia coli incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay	ChEMBL.	21306905
IC50 (binding)	= 8.4 uM	Inhibition of human recombinant SIRT1 expressed in Escherichia coli using Fluor de Lys substrate by fluorescence assay	ChEMBL.	22931526
IC50 (binding)	= 9.8 uM	Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay	ChEMBL.	22931526
IC50 (binding)	= 9.8 uM	Inhibition of SIRT1 (unknown origin)	ChEMBL.	25905694
IC50 (binding)	= 12.3 uM	Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using acetylated Lys side chain amino acids 379-382 (Arg-His-Lys-Lys(Ac)) p53 conjugated with aminomethylcoumarin as substrate by fluorescence assay	ChEMBL.	22931526
IC50 (binding)	= 12.3 uM	Inhibition of SIRT2 (unknown origin)	ChEMBL.	25905694
IC50 (binding)	= 191.2 uM	Inhibition of human recombinant SIRT2 by Flour de Lys assay	ChEMBL.	20041717
IC50 (binding)	= 191.2 uM	Inhibition of human recombinant SIRT2 expressed in Escherichia coli incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay	ChEMBL.	21306905
IC50 (binding)	= 191.2 uM	Inhibition of human recombinant SIRT2 expressed in Escherichia coli using Fluor de Lys substrate by fluorescence assay	ChEMBL.	22931526
Inhibition (binding)	= 20.1 %	Inhibition of human recombinant SIRT2 expressed in Escherichia coli at 50 uM incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay	ChEMBL.	21306905
Inhibition (binding)	= 86.5 %	Inhibition of human recombinant SIRT1 expressed in Escherichia coli at 50 uM incubated at 37 degC for 2 hrs by Fluor de Lys fluorescence assay	ChEMBL.	21306905

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL596657

Bibliographic References

4 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1091071