TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 240.256 | Formula: C11H16N2O4
H donors: 2 H acceptors: 4 LogP: -0.54 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC1CC2=NCCN2C1.OC(=O)/C=C/C(=O)O
InChi: 1S/C7H12N2.C4H4O4/c1-6-4-7-8-2-3-9(7)5-6;5-3(6)1-2-4(7)8/h6H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChiKey: GEGRJZWJQYTWEL-WLHGVMLRSA-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
Oryctolagus cuniculus	Indolethylamine N-methyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132055	All targets in OG5_132055
Brugia malayi	NNMT/PNMT/TEMT family protein	Get druggable targets OG5_132055	All targets in OG5_132055
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132055	All targets in OG5_132055
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	Get druggable targets OG5_132055	All targets in OG5_132055

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trichomonas vaginalis	conserved hypothetical protein	Indolethylamine N-methyltransferase	263 aa	214 aa	22.0 %
Onchocerca volvulus	Putative Werner syndrome ATP-dependent helicase homolog 1	Indolethylamine N-methyltransferase	263 aa	233 aa	24.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0006	0.0006
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0216	0.0216
Echinococcus multilocularis	geminin	0.0183	0.1121	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0216	0.1029
Brugia malayi	acetyltransferase, GNAT family protein	0.0156	0.0941	0.0941
Trichomonas vaginalis	glutaminase, putative	0.0319	0.2044	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0042	0.0167	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0216	0.1882
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0049	0.0213	0.0553
Echinococcus multilocularis	chromobox protein 1	0.0081	0.0432	0.3825
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0117	0.0547
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0216	0.021
Brugia malayi	Pre-SET motif family protein	0.0035	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.004	0.0151	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0065	0.006
Loa Loa (eye worm)	hypothetical protein	0.0161	0.0974	0.0968
Schistosoma mansoni	chromobox protein	0.0081	0.0432	0.2092
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.0117	0.4066
Loa Loa (eye worm)	hypothetical protein	0.0161	0.0974	0.0968
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0065	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0276	0.1755	0.8515
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0152	0.0911	0.8125
Brugia malayi	Heterochromatin protein 1	0.0081	0.0432	0.0432
Brugia malayi	chromobox protein homolog 3	0.0046	0.019	0.019
Schistosoma mansoni	glutaminase	0.0319	0.2044	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0065	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0081	0.0432	0.171
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0275	0.027
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.0108	0.0921
Loa Loa (eye worm)	hypothetical protein	0.1492	1	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0156	0.0941	0.8392
Leishmania major	hypothetical protein, conserved	0.0027	0.0065	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0081	0.0432	0.171
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0275	0.027
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0123	0.0118
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0048	0.0207	0.0989
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0046	0.019	0.0409
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0089	0.0485	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0117	0.0111
Giardia lamblia	Histone acetyltransferase GCN5	0.0042	0.0167	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0216	0.1882
Loa Loa (eye worm)	glutaminase	0.0319	0.2044	0.2039
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.1492	1	1
Mycobacterium ulcerans	glutaminase	0.0319	0.2044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.019	0.0184
Schistosoma mansoni	hypothetical protein	0.0183	0.1121	0.547
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0089	0.0485	1
Trichomonas vaginalis	chromobox protein, putative	0.0049	0.0213	0.0585
Brugia malayi	glutaminase DH11.1	0.0319	0.2044	0.2044
Schistosoma mansoni	hypothetical protein	0.0183	0.1121	0.547
Echinococcus granulosus	geminin	0.0183	0.1121	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0156	0.0941	0.459
Echinococcus multilocularis	chromobox protein 1	0.0081	0.0432	0.3825
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0117	0.0999
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0046	0.0193	0.1677
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0046	0.0193	1
Echinococcus granulosus	chromobox protein 1	0.0081	0.0432	0.3825
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0117	0.0547
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0065	0.5
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0243	0.1528	0.1523
Brugia malayi	hypothetical protein	0.0027	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0485	0.048
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0117	0.0547
Schistosoma mansoni	hypothetical protein	0.004	0.0151	0.0711
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0216	0.1029
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0151	0.0151
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0275	0.0275
Onchocerca volvulus		0.0276	0.1755	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0216	0.1882
Brugia malayi	Muscleblind-like protein	0.0161	0.0974	0.0974
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.019	0.0464
Trichomonas vaginalis	chromobox protein, putative	0.0049	0.0213	0.0585
Echinococcus multilocularis	muscleblind protein	0.0161	0.0974	0.8683
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0046	0.0193	0.0478
Schistosoma mansoni	chromobox protein	0.0081	0.0432	0.2092
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0046	0.0193	0.0478
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0117	0.0999
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0216	0.1882
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0117	0.0999
Echinococcus granulosus	muscleblind protein	0.0161	0.0974	0.8683
Echinococcus multilocularis	muscleblind protein 1	0.0161	0.0974	0.8683
Loa Loa (eye worm)	acetyltransferase	0.0156	0.0941	0.0936
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0275	0.0275
Onchocerca volvulus		0.0048	0.0207	0.0516
Loa Loa (eye worm)	hypothetical protein	0.1492	1	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0081	0.0432	0.0427
Loa Loa (eye worm)	glutaminase 2	0.0319	0.2044	0.2039
Plasmodium vivax	SET domain protein, putative	0.0035	0.0117	0.4066
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0046	0.0193	1
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.019	0.0464
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0216	0.1029
Echinococcus granulosus	chromobox protein 1	0.0081	0.0432	0.3825
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0006	0.0006
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0046	0.0193	1
Brugia malayi	Pre-SET motif family protein	0.0243	0.1528	0.1528

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.8 uM	Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine	ChEMBL.	423205

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: CHEMBL3228333

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1861372