TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 208.258 | Formula: C14H12N2
H donors: 1 H acceptors: 1 LogP: 2.29 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc2c1ccc1c2CNCC1
InChi: 1S/C14H12N2/c15-8-11-2-1-3-13-12(11)5-4-10-6-7-16-9-14(10)13/h1-5,16H,6-7,9H2
InChiKey: GDCPLILTPUVNOR-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Adrenergic receptor alpha-2	Starlite/ChEMBL	References
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
Echinococcus granulosus	alpha 1A adrenergic receptor	Adrenergic receptor alpha-2	450 aa	476 aa	21.0 %
Echinococcus multilocularis	fmrfamide receptor	Adrenergic receptor alpha-2	450 aa	366 aa	19.9 %
Echinococcus granulosus	biogenic amine 5HT receptor	Adrenergic receptor alpha-2	450 aa	423 aa	31.7 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Adrenergic receptor alpha-2	450 aa	433 aa	27.9 %
Loa Loa (eye worm)	TYRA-2 protein	Adrenergic receptor alpha-2	450 aa	488 aa	23.8 %
Onchocerca volvulus		Adrenergic receptor alpha-2	450 aa	467 aa	25.1 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Adrenergic receptor alpha-2	450 aa	473 aa	24.1 %
Schistosoma mansoni	amine GPCR	Adrenergic receptor alpha-2	450 aa	439 aa	29.2 %
Echinococcus multilocularis	serotonin receptor	Adrenergic receptor alpha-2	450 aa	426 aa	31.9 %
Onchocerca volvulus		Adrenergic receptor alpha-2	450 aa	420 aa	19.8 %
Brugia malayi	NNMT/PNMT/TEMT family protein	phenylethanolamine N-methyltransferase	282 aa	257 aa	26.5 %
Echinococcus multilocularis	neuropeptides capa receptor	Adrenergic receptor alpha-2	450 aa	486 aa	20.6 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Adrenergic receptor alpha-2	450 aa	478 aa	20.7 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Adrenergic receptor alpha-2	450 aa	378 aa	20.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.0708	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0708	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Brugia malayi	Papain family cysteine protease containing protein	0.0045	0.0708	0.0708
Echinococcus multilocularis	cysteine protease	0.0045	0.0708	1
Brugia malayi	cathepsin L-like precursor	0.003	0.0225	0.0225
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0708	0.0708
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0708	0.0708
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0708	0.0708
Entamoeba histolytica	cysteine protease, putative	0.0045	0.0708	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.003	0.0225	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Onchocerca volvulus		0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Brugia malayi	Cathepsin L-like precursor	0.003	0.0225	0.0225
Echinococcus multilocularis	cathepsin L cysteine protease	0.0045	0.0708	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Leishmania major	cathepsin L-like protease	0.0045	0.0708	0.5
Plasmodium vivax	vivapain-2	0.0045	0.0708	1
Onchocerca volvulus		0.0045	0.0708	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Leishmania major	cathepsin L-like protease	0.0045	0.0708	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0708	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0045	0.0708	1
Entamoeba histolytica	cysteine proteinase, putative	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0045	0.0708	1
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.0225	0.3182
Echinococcus multilocularis	cysteine protease	0.0045	0.0708	1
Onchocerca volvulus		0.0045	0.0708	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0225	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0708	0.0708
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0708	0.0494
Onchocerca volvulus	Cathepsin L homolog	0.0045	0.0708	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0045	0.0708	1
Onchocerca volvulus		0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Entamoeba histolytica	cysteine proteinase, putative	0.0045	0.0708	1
Loa Loa (eye worm)	hypothetical protein	0.0333	1	1
Brugia malayi	Cathepsin L-like precursor	0.003	0.0225	0.0225
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0045	0.0708	0.0494
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Leishmania major	cathepsin L-like protease	0.0045	0.0708	0.5
Echinococcus granulosus	cathepsin l1	0.0045	0.0708	1
Onchocerca volvulus		0.0045	0.0708	1
Onchocerca volvulus		0.0045	0.0708	1
Plasmodium vivax	vivapain-2	0.0045	0.0708	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.003	0.0225	0.0225
Leishmania major	cathepsin L-like protease	0.0045	0.0708	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Loa Loa (eye worm)	cysteine protease	0.0045	0.0708	0.0494
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0708	1
Leishmania major	cathepsin L-like protease	0.0045	0.0708	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Echinococcus granulosus	cathepsin l1	0.003	0.0225	0.3182
Onchocerca volvulus		0.0045	0.0708	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Onchocerca volvulus	Cathepsin L homolog	0.0045	0.0708	1
Leishmania major	cathepsin L-like protease	0.0045	0.0708	0.5
Toxoplasma gondii	cathepsin CPL	0.0045	0.0708	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0225	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0708	0.0708
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0708	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0045	0.0708	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0045	0.0708	1
Leishmania major	cathepsin L-like protease	0.0045	0.0708	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Brugia malayi	Cathepsin L-like precursor	0.0045	0.0708	0.0708
Leishmania major	cysteine peptidase A (CPA)	0.0045	0.0708	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.0225	0.3182
Loa Loa (eye worm)	ctsf protein	0.0045	0.0708	0.0494
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0708	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0708	1
Loa Loa (eye worm)	fibroinase	0.0045	0.0708	0.0494
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0045	0.0708	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0045	0.0708	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0045	0.0708	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0045	0.0708	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0045	0.0708	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0045	0.0708	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0045	0.0708	0.0494
Trypanosoma cruzi	cysteine peptidase, putative	0.0045	0.0708	1
Leishmania major	cathepsin L-like protease	0.0045	0.0708	0.5
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0333	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0045	0.0708	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.59 uM	Displacement of [3H]clonidine from adrenergic alpha2 receptor in Sprague-Dawley rat cortex membrane	ChEMBL.	17126018
Ki (binding)	= 0.59 uM	Displacement of [3H]clonidine from adrenergic alpha2 receptor in Sprague-Dawley rat cortex membrane	ChEMBL.	17126018
Ki (binding)	= 2.3 uM	Binding affinity to human PNMT	ChEMBL.	17126018
Ki (binding)	= 2.3 uM	Binding affinity to human PNMT	ChEMBL.	17126018
Ratio Ki (binding)	= 37	Ratio of Ki of drug to 1,2,3,4-tetrahydrobenz[h]isoquinoline for Sprague-Dawley rat adrenergic alpha2 receptor	ChEMBL.	17126018
Ratio Ki (binding)	= 0.26	Selectivity for human PNMT over Sprague-Dawley rat adrenergic alpha2 receptor	ChEMBL.	17126018
Ratio Ki (binding)	= 37	Ratio of Ki of drug to 1,2,3,4-tetrahydrobenz[h]isoquinoline for Sprague-Dawley rat adrenergic alpha2 receptor	ChEMBL.	17126018

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: CHEMBL390453

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 435646