TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 365.469 | Formula: C22H27N3O2
H donors: 2 H acceptors: 2 LogP: 1.75 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C1CCCN(C1)CCN/N=C/c1ccccc1c1ccc(cc1)C
InChi: 1S/C22H27N3O2/c1-17-8-10-18(11-9-17)21-7-3-2-5-19(21)15-24-23-12-14-25-13-4-6-20(16-25)22(26)27/h2-3,5,7-11,15,20,23H,4,6,12-14,16H2,1H3,(H,26,27)/b24-15+
InChiKey: WQDAQQXGPVIQKU-BUVRLJJBSA-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
Mus musculus	solute carrier family 6 (neurotransmitter transporter, GABA), member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_126944	All targets in OG5_126944
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	Sodium- and chloride-dependent GABA transporter 3, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_126944	All targets in OG5_126944
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	ko:K10420 dynein light chain Tctex-type 1, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	Sodium- and chloride-dependent creatine transporter 1, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	Get druggable targets OG5_126944	All targets in OG5_126944
Schistosoma japonicum	Sodium- and chloride-dependent GABA transporter 2, putative	Get druggable targets OG5_126944	All targets in OG5_126944
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126944	All targets in OG5_126944

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	solute carrier family 6 (neurotransmitter transporter, GABA), member 1	599 aa	605 aa	22.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	carboxylesterase	0.0115	0.0159	0.0155
Echinococcus granulosus	NCK adaptor protein	0.0097	0.0105	0.0101
Echinococcus multilocularis	carboxylesterase 5A	0.0678	0.1841	0.1838
Mycobacterium tuberculosis	Possible oxidoreductase	0.0231	0.0505	0.0396
Brugia malayi	SRC-1	0.011	0.0146	0.0238
Echinococcus granulosus	tyrosine protein kinase Src64B	0.011	0.0146	0.0142
Echinococcus granulosus	tyrosine protein kinase Src42A	0.011	0.0146	0.0142
Brugia malayi	Carboxylesterase family protein	0.0115	0.0159	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0183	0.018
Brugia malayi	Variant SH3 domain containing protein	0.0097	0.0105	0.0169
Echinococcus multilocularis		0.0231	0.0505	0.0502
Schistosoma mansoni	alpha-glucosidase	0.0209	0.0441	0.0448
Toxoplasma gondii	DNA topoisomerase I, putative	0.098	0.2742	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.011	0.0146	0.0142
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0231	0.0506	0.0503
Loa Loa (eye worm)	carboxylesterase	0.0115	0.0159	0.0155
Echinococcus granulosus	neuroligin	0.0115	0.0159	0.0155
Echinococcus granulosus	acetylcholinesterase	0.0678	0.1841	0.1838
Brugia malayi	Carboxylesterase family protein	0.0115	0.0159	0.0259
Plasmodium falciparum	topoisomerase I	0.098	0.2742	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.2069	0.5991	1
Schistosoma mansoni	acetylcholinesterase	0.0115	0.0159	0.0161
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.011	0.0146	0.0142
Mycobacterium ulcerans	oxidoreductase	0.0231	0.0505	0.0367
Onchocerca volvulus		0.0115	0.0159	0.309
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0097	0.0105	0.0101
Brugia malayi	Carboxylesterase family protein	0.0678	0.1841	0.3068
Brugia malayi	Carboxylesterase family protein	0.0115	0.0159	0.0259
Echinococcus granulosus	tyrosine protein kinase Fyn	0.011	0.0146	0.0142
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0231	0.0505	0.0502
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0231	0.0505	0.0367
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0231	0.0505	0.0513
Onchocerca volvulus		0.0209	0.0441	0.8725
Echinococcus granulosus	lysosomal alpha glucosidase	0.0231	0.0506	0.0503
Echinococcus granulosus	tyrosine protein kinase Fyn	0.011	0.0146	0.0142
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0123	0.0183	0.0186
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0115	0.0159	0.0161
Brugia malayi	Sex muscle abnormal protein 5	0.0097	0.0105	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0159	0.0155
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0063	0.0004	0.5
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0159	0.0155
Brugia malayi	hypothetical protein	0.0115	0.0159	0.0259
Echinococcus granulosus	DNA topoisomerase 1	0.098	0.2742	0.2739
Echinococcus granulosus	tyrosine protein kinase Lyn	0.011	0.0146	0.0142
Schistosoma mansoni	adapter molecule crk	0.0097	0.0105	0.0107
Schistosoma mansoni	tyrosine kinase	0.011	0.0146	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0105	0.0101
Leishmania major	DNA topoisomerase type IB small subunit	0.0246	0.0552	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0159	0.0155
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.011	0.0146	0.0142
Schistosoma mansoni	tyrosine kinase	0.011	0.0146	0.0148
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0115	0.0159	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0231	0.0505	0.0502
Brugia malayi	Variant SH3 domain containing protein	0.0097	0.0105	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0678	0.1841	0.1838
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0123	0.0183	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0159	0.0155
Echinococcus multilocularis	para nitrobenzyl esterase	0.0115	0.0159	0.0155
Brugia malayi	DNA topoisomerase I	0.098	0.2742	0.4573
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.011	0.0146	0.0142
Brugia malayi	Carboxylesterase family protein	0.0115	0.0159	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0231	0.0505	0.0502
Echinococcus granulosus	para nitrobenzyl esterase	0.0115	0.0159	0.0155
Loa Loa (eye worm)	carboxylesterase	0.0678	0.1841	0.1838
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0678	0.1841	0.1868
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0115	0.0159	0.0155
Plasmodium vivax	topoisomerase I, putative	0.098	0.2742	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0115	0.0159	0.0161
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.011	0.0146	0.0142
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0123	0.0183	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0159	0.0155
Schistosoma mansoni	DNA topoisomerase type I	0.098	0.2742	0.2782
Onchocerca volvulus		0.0115	0.0159	0.309
Schistosoma mansoni	amine oxidase	0.0231	0.0505	0.0513
Echinococcus multilocularis	c src tyrosine kinase	0.011	0.0146	0.0142
Onchocerca volvulus		0.0115	0.0159	0.309
Schistosoma mansoni	alpha-glucosidase	0.0209	0.0441	0.0448
Echinococcus granulosus	growth factor receptor bound protein 2	0.0097	0.0105	0.0101
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0231	0.0505	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.3277	0.9597	1
Mycobacterium ulcerans	monoamine oxidase	0.0231	0.0505	0.0367
Echinococcus multilocularis	acetylcholinesterase	0.0678	0.1841	0.1838
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0115	0.0159	0.0155
Schistosoma mansoni	amine oxidase	0.0231	0.0505	0.0513
Schistosoma mansoni	BC026374 protein (S09 family)	0.0115	0.0159	0.0161
Echinococcus multilocularis	NCK adaptor protein	0.0097	0.0105	0.0101
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0231	0.0506	0.0839
Onchocerca volvulus		0.0115	0.0159	0.309
Loa Loa (eye worm)	acetylcholinesterase 1	0.0678	0.1841	0.1838
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0159	0.0155
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0734	0.2007	1
Loa Loa (eye worm)	hypothetical protein	0.0678	0.1841	0.1838
Schistosoma mansoni	tyrosine kinase	0.3363	0.9854	1
Loa Loa (eye worm)	hypothetical protein	0.0231	0.0505	0.0502
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.3412	1	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.1391	0.3968	0.3966
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.3277	0.9597	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0231	0.0505	0.0502
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0097	0.0105	0.0107
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0115	0.0159	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.011	0.0146	0.0142
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.011	0.0146	0.0142
Schistosoma mansoni	gliotactin	0.0115	0.0159	0.0161
Brugia malayi	Tyrosine-protein kinase abl-1	0.1391	0.3968	0.6621
Echinococcus multilocularis	DNA topoisomerase 1	0.098	0.2742	0.2739
Schistosoma mansoni	tyrosine kinase	0.0063	0.0004	0.0004
Schistosoma mansoni	tyrosine kinase	0.0063	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0231	0.0505	0.0502
Echinococcus multilocularis	acetylcholinesterase	0.0678	0.1841	0.1838
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0159	0.0155
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.011	0.0146	0.0142
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.011	0.0146	0.0142
Schistosoma mansoni	DNA topoisomerase type I	0.0734	0.2007	0.2036
Schistosoma mansoni	growth factor receptor-bound protein	0.0097	0.0105	0.0107
Echinococcus multilocularis	neuroligin	0.0115	0.0159	0.0155
Echinococcus granulosus	tyrosine protein kinase Fyn	0.011	0.0146	0.0142
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0231	0.0505	0.0502
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0123	0.0183	0.018
Schistosoma mansoni	tyrosine kinase	0.011	0.0146	0.0148
Loa Loa (eye worm)	hypothetical protein	0.1294	0.368	0.3678
Echinococcus granulosus	carboxylesterase 5A	0.0678	0.1841	0.1838
Loa Loa (eye worm)	DNA topoisomerase I	0.098	0.2742	0.2739
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0231	0.0505	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0231	0.0505	0.0502
Leishmania major	DNA topoisomerase IB, large subunit	0.0734	0.2007	1
Brugia malayi	hypothetical protein	0.0231	0.0505	0.0838
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.089	0.2474	0.2472
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0097	0.0105	0.0101
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0231	0.0505	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0231	0.0505	0.0396
Loa Loa (eye worm)	TK/ABL protein kinase	0.3412	1	1
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0097	0.0105	0.0101
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0231	0.0506	0.0503
Trypanosoma cruzi	DNA topoisomerase type IB small subunit, putative	0.0246	0.0552	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0231	0.0505	0.0502
Schistosoma mansoni	DNA topoisomerase type I	0.0734	0.2007	0.2036
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0734	0.2007	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.011	0.0146	0.0148
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.011	0.0146	0.0142
Loa Loa (eye worm)	SRC-1	0.011	0.0146	0.0142
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.3046	0.8908	1
Schistosoma mansoni	nck2/grb4	0.0097	0.0105	0.0107
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.011	0.0146	0.0142
Echinococcus granulosus	c src tyrosine kinase	0.011	0.0146	0.0142
Brugia malayi	SWIRM domain containing protein	0.0231	0.0505	0.0838
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0231	0.0505	0.0513
Brugia malayi	amine oxidase, flavin-containing family protein	0.0231	0.0505	0.0838
Onchocerca volvulus		0.0231	0.0505	1
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0123	0.0183	0.018
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0231	0.0506	0.0503
Schistosoma mansoni	growth factor receptor-bound protein	0.0097	0.0105	0.0107
Schistosoma mansoni	tyrosine kinase	0.011	0.0146	0.0148
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.011	0.0146	0.0142
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0115	0.0159	0.0161
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.011	0.0146	0.0142
Brugia malayi	Carboxylesterase family protein	0.0678	0.1841	0.3068
Trichomonas vaginalis	spcc417.12 protein, putative	0.0115	0.0159	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0115	0.0159	0.0155
Echinococcus granulosus	acetylcholinesterase	0.0678	0.1841	0.1838
Onchocerca volvulus		0.0115	0.0159	0.309
Mycobacterium ulcerans	dehydrogenase	0.0231	0.0505	0.0367
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0115	0.0159	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0183	0.018

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 6 %	Binding affinity to mouse GAT1 expressed in HEK293 cells membranes assessed as remaining [2H10]NO711 binding level at 10 uM using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay	ChEMBL.	23336362
IC50 (binding)	= 5.468	Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis	ChEMBL.	23336362
Ki (binding)	= 6.325	Binding affinity to mouse GAT1 expressed in HEK293 cells membranes using LC-ESI-MS/MS analysis by [2H10]NO711 binding inhibition assay	ChEMBL.	23336362

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: CHEMBL2315943

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 1738627