TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.637 | Formula: C32H34N4O3
H donors: 4 H acceptors: 2 LogP: 4.43 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(NC1(CCNCC1)C(=O)NCCc1c[nH]c2c1cccc2)/C=C/c1ccc(cc1)OCc1ccccc1
InChi: 1S/C32H34N4O3/c37-30(15-12-24-10-13-27(14-11-24)39-23-25-6-2-1-3-7-25)36-32(17-20-33-21-18-32)31(38)34-19-16-26-22-35-29-9-5-4-8-28(26)29/h1-15,22,33,35H,16-21,23H2,(H,34,38)(H,36,37)/b15-12+
InChiKey: AOJOYIPTDUCKBP-NTCAYCPXSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2517	0.7666
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0202	0.0317
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0094	0.1378	0.2158
Trypanosoma brucei	Aminopeptidase M1, putative	0.0094	0.1378	1
Brugia malayi	TATA binding protein associated factor	0.0049	0.0671	0.1681
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0629	0.0985
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0049	0.0671	0.1051
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0101	0.1489	0.2331
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0049	0.0671	0.4842
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0094	0.1378	0.2158
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0045	0.0611	0.3478
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0049	0.0671	0.1051
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0629	0.0985
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0043	0.0574	0.1747
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0202	0.5
Schistosoma mansoni	cpg binding protein	0.0031	0.0385	0.0604
Echinococcus multilocularis	dnaJ subfamily B	0.0413	0.6385	1
Brugia malayi	hypothetical protein	0.0094	0.1378	0.3452
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0094	0.1378	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0671	0.2043
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0202	0.5
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0017	0.0027
Echinococcus granulosus	dnaJ subfamily B	0.0413	0.6385	1
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0049	0.0671	0.3986
Loa Loa (eye worm)	hypothetical protein	0.0212	0.3224	0.9818
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0094	0.1378	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0049	0.0671	0.1051
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0094	0.1378	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0094	0.1378	1
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0094	0.1378	1
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0045	0.0611	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0574	0.1747
Schistosoma mansoni	ap endonuclease	0.0019	0.0202	0.0317
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0094	0.1378	0.2158
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0049	0.0671	0.1051
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0629	0.0985
Onchocerca volvulus		0.0153	0.2299	0.576
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0049	0.0671	0.3986
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0611	0.1861
Mycobacterium ulcerans	aminopeptidase N PepN	0.0049	0.0671	0.487
Onchocerca volvulus		0.0049	0.0671	0.1681
Brugia malayi	hypothetical protein	0.0049	0.0671	0.1681
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0611	0.1861
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0094	0.1378	0.2158
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0017	0.0027
Echinococcus multilocularis	protein dispatched 1	0.0049	0.0668	0.1047
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0045	0.0138
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0629	0.1577
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0094	0.1378	0.2158
Onchocerca volvulus		0.0094	0.1378	0.3452
Toxoplasma gondii	aminopeptidase N, putative	0.0644	1	1
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0094	0.1378	0.2158
Echinococcus granulosus	Protein patched homolog 1	0.0043	0.0574	0.0899
Trypanosoma brucei	Aminopeptidase M1, putative	0.0094	0.1378	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0629	0.1916
Entamoeba histolytica	aminopeptidase, putative	0.0094	0.1378	0.9313
Schistosoma mansoni	cpg binding protein	0.0029	0.0359	0.0563
Brugia malayi	Peptidase family M1 containing protein	0.0094	0.1378	0.3452
Toxoplasma gondii	aminopeptidase N protein	0.0644	1	1
Onchocerca volvulus		0.026	0.3991	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0142	0.2134	0.3342
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0094	0.1378	0.2158
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0045	0.0071
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0202	0.5
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0049	0.0671	0.3986
Trypanosoma brucei	aminopeptidase, putative	0.0049	0.0671	0.3986
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0049	0.0671	0.1051
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0671	0.2043
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0049	0.0671	0.3986
Mycobacterium ulcerans	aminopeptidase N PepN	0.0094	0.1378	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0142	0.2134	0.3342
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0045	0.0071
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0043	0.0109
Brugia malayi	Peptidase family M1 containing protein	0.0049	0.0671	0.1681
Echinococcus granulosus	cpg binding protein	0.0031	0.0385	0.0604
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0359	0.0901
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0359	0.1095
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0202	0.0616
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0049	0.0671	0.0478
Schistosoma mansoni	hypothetical protein	0.0041	0.055	0.0861
Echinococcus granulosus	sterol regulatory element binding protein	0.0043	0.0574	0.0899
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0049	0.0671	0.0478
Schistosoma mansoni	hypothetical protein	0.0413	0.6385	1
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0094	0.1378	1
Schistosoma mansoni	cpg binding protein	0.0031	0.0385	0.0604
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0644	1	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0045	0.0611	0.0957
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0094	0.1378	0.2158
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0017	0.0027
Toxoplasma gondii	aminopeptidase n, putative	0.0644	1	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.0767	0.0576
Echinococcus granulosus	Niemann Pick C1 protein	0.0099	0.1464	0.2293
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0629	0.0985
Schistosoma mansoni	hypothetical protein	0.0041	0.055	0.0861
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0094	0.1378	0.2158
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1464	0.4459
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0099	0.1464	1
Schistosoma mansoni	patched 1	0.0043	0.0574	0.0899
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0049	0.0671	0.3986
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0049	0.0671	0.1051
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0094	0.1378	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0017	0.0027
Brugia malayi	hypothetical protein	0.0153	0.2299	0.576
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.01	0.1473	0.2307
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0049	0.0671	0.1051
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0094	0.1378	0.2158
Echinococcus granulosus	expressed conserved protein	0.0093	0.137	0.2145
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0629	0.0985
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0202	0.1422
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.087	0.1362
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0017	0.0027
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0574	0.4133
Echinococcus multilocularis	expressed conserved protein	0.0093	0.137	0.2145
Onchocerca volvulus		0.0029	0.0359	0.0901
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0202	0.0507
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0215	0.3284	1
Echinococcus multilocularis	protein patched	0.0043	0.0574	0.0899
Loa Loa (eye worm)	aminopeptidase N	0.0094	0.1378	0.4195
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0049	0.0671	0.3986
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0629	0.0985
Echinococcus multilocularis	Niemann Pick C1 protein	0.0099	0.1464	0.2293
Brugia malayi	Peptidase family M1 containing protein	0.026	0.3991	1
Echinococcus multilocularis	cpg binding protein	0.0031	0.0385	0.0604
Echinococcus multilocularis	aminopeptidase N	0.026	0.3991	0.625
Schistosoma mansoni	hypothetical protein	0.0041	0.055	0.0861
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0094	0.1378	0.2158
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0049	0.0671	0.2043
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0724	0.2206
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0202	0.5
Brugia malayi	CHE-14 protein	0.0043	0.0574	0.1438
Loa Loa (eye worm)	TATA binding protein associated factor	0.0049	0.0671	0.2043
Echinococcus multilocularis	sterol regulatory element binding protein	0.0043	0.0574	0.0899
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0629	0.0985
Schistosoma mansoni	hypothetical protein	0.0041	0.055	0.0861
Trypanosoma cruzi	aminopeptidase, putative	0.0049	0.0671	0.3986
Schistosoma mansoni	ap endonuclease	0.0019	0.0202	0.0317
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0202	0.1469
Echinococcus granulosus	aminopeptidase N	0.026	0.3991	0.625
Trypanosoma cruzi	aminopeptidase, putative	0.0094	0.1378	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0202	0.1422
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2299	0.7
Brugia malayi	Niemann-Pick C1 protein precursor	0.0099	0.1464	0.3669
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0671	0.2043
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0202	0.0317

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 63 uM	Inhibition of recombinant GST-tagged SIRT2 by Fluor de Lys fluorescence assay	ChEMBL.	18701307
IC50 (binding)	= 52 umol/L	Inhibition of SIRT1	ChEMBL.	17329104
IC50 (binding)	= 52 umol/L	Inhibition of SIRT1	ChEMBL.	17329104
IC50 (binding)	= 63 umol/L	Inhibition of SIRT2	ChEMBL.	17329104
IC50 (binding)	= 63 umol/L	Inhibition of SIRT2	ChEMBL.	17329104
Inhibition (binding)	= 79.1 %	Inhibition of SIRT2 at 200 uM	ChEMBL.	17329104
Inhibition (binding)	= 79.1 %	Inhibition of SIRT2 at 200 uM	ChEMBL.	17329104
Inhibition (binding)	= 79.1 %	Inhibition of recombinant GST-tagged SIRT2 at 200 uM by Fluor de Lys fluorescence assay	ChEMBL.	18701307
Inhibition (binding)	= 97 %	Inhibition of SIRT1 at 200 uM	ChEMBL.	17329104
Inhibition (binding)	= 97 %	Inhibition of SIRT1 at 200 uM	ChEMBL.	17329104

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: CHEMBL244160

Bibliographic References

2 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 431820