TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 245.148 | Formula: C11H14Cl2N2
H donors: 1 H acceptors: 0 LogP: 2.11 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: NCCN1CCc2c(C1)c(Cl)c(cc2)Cl
InChi: 1S/C11H14Cl2N2/c12-10-2-1-8-3-5-15(6-4-14)7-9(8)11(10)13/h1-2H,3-7,14H2
InChiKey: XDADTCNTHCSDSI-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	phenylethanolamine N-methyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	NNMT/PNMT/TEMT family protein	phenylethanolamine N-methyltransferase	282 aa	257 aa	26.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0357	0.026
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0099	0.2304	0.2227
Onchocerca volvulus		0.0039	0.0357	0.2398
Onchocerca volvulus		0.0039	0.0357	0.2398
Onchocerca volvulus		0.0039	0.0357	0.2398
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0481	0.3419
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.2304	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0288	0.0191
Brugia malayi	beta-lactamase family protein	0.0039	0.0357	0.0071
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0333	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0542	0.0447
Onchocerca volvulus		0.0045	0.0542	0.4124
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0357	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0357	0.026
Echinococcus multilocularis	chromobox protein 1	0.0071	0.1408	0.5399
Echinococcus multilocularis	chromobox protein 1	0.0071	0.1408	0.5399
Brugia malayi	Cell death protein 3 precursor	0.0064	0.1173	0.0911
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0481	0.3419
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0357	0.026
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0357	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0382	0.0286
Schistosoma mansoni	chromobox protein	0.0071	0.1408	0.5555
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.2304	1
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0357	0.026
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0382	0.2634
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.1408	1
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0382	0.2714
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0357	0.026
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0357	0.026
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0357	0.0341
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.085	0.0579
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0357	0.2534
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0357	0.026
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.2304	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0357	0.5
Schistosoma mansoni	hypothetical protein	0.0045	0.0542	0.1259
Loa Loa (eye worm)	hypothetical protein	0.0054	0.085	0.0759
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0357	0.2534
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0357	0.5
Echinococcus granulosus	chromobox protein 1	0.0071	0.1408	0.5399
Echinococcus granulosus	caspase 2	0.0064	0.1173	0.419
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0357	0.5
Schistosoma mansoni	chromobox protein	0.0071	0.1408	0.5555
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.2304	1
Echinococcus granulosus	chromobox protein 1	0.0071	0.1408	0.5399
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1173	0.1084
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.2304	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0357	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0357	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.025	0.7273	1
Trichomonas vaginalis	esterase, putative	0.0039	0.0357	0.2534
Brugia malayi	beta-lactamase	0.0039	0.0357	0.0071
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0357	0.2534
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.085	0.0759
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0064	0.1173	0.4388
Echinococcus granulosus	apoptotic protease activating factor 1	0.0045	0.0542	0.0951
Brugia malayi	chromobox protein homolog 3	0.004	0.0382	0.0097
Toxoplasma gondii	ABC1 family protein	0.0039	0.0357	0.5
Brugia malayi	hypothetical protein	0.0045	0.0542	0.0261
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0099	0.2304	0.2076
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0382	0.2714
Leishmania major	hypothetical protein, conserved	0.0039	0.0357	0.5
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0045	0.0542	0.0951
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.2304	1
Echinococcus multilocularis	caspase 2	0.0064	0.1173	0.419
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.1408	1
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0357	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0357	0.2534
Brugia malayi	Heterochromatin protein 1	0.0071	0.1408	0.1153
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0481	0.356
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0357	0.026
Mycobacterium ulcerans	lipase LipD	0.0039	0.0357	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.085	0.0579
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0357	0.0341
Brugia malayi	beta-lactamase family protein	0.0039	0.0357	0.0071
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0357	0.2534
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0357	0.5
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.1408	0.1322
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0357	0.5
Onchocerca volvulus	Cell death protein 3 homolog	0.0064	0.1173	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.2304	1
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0357	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2 uM	Inhibition of rabbit adrenal phenylethanolamine N-methyltransferase	ChEMBL.	7252985
IC50 (binding)	= 2 uM	Inhibition of rabbit adrenal phenylethanolamine N-methyltransferase	ChEMBL.	7252985

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

No external resources registered for this compound

Bibliographic References

1 literature reference was 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 281906