TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.583 | Formula: C29H33FN2O2
H donors: 2 H acceptors: 2 LogP: 5.07 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OCCC(C(=O)NCc1ccc(cc1)F)N1CCC(CC1)C(c1ccccc1)c1ccccc1
InChi: 1S/C29H33FN2O2/c30-26-13-11-22(12-14-26)21-31-29(34)27(17-20-33)32-18-15-25(16-19-32)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25,27-28,33H,15-21H2,(H,31,34)
InChiKey: RSDRRZSLZAUPDY-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
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
Loa Loa (eye worm)	hypothetical protein	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	ko:K10420 dynein light chain Tctex-type 1, 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	IPR000175,Sodium:neurotransmitter symporter,domain-containing	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
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	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
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
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	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
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0019	0.0112	0.0164
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0019	0.0112	0.0119
Echinococcus granulosus	geminin	0.0164	0.5598	0.8228
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.016	0.546	0.5
Brugia malayi	mbt repeat family protein	0.0046	0.1151	0.1225
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0062	0.1772	0.2604
Loa Loa (eye worm)	glutaminase 2	0.0264	0.9393	1
Echinococcus multilocularis	serotonin transporter	0.0019	0.0112	0.0164
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0019	0.0112	0.0164
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.016	0.546	0.5813
Schistosoma mansoni	dihydroorotate dehydrogenase	0.016	0.546	0.546
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0112	0.0119
Loa Loa (eye worm)	STE/STE20/TAO protein kinase	0.0196	0.6804	0.7243
Loa Loa (eye worm)	hypothetical protein	0.0123	0.405	0.4311
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0062	0.1772	0.2604
Echinococcus multilocularis	geminin	0.0164	0.5598	0.8228
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0019	0.0112	0.0112
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0062	0.1772	0.2604
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0019	0.0112	0.0119
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0052	0.1392	0.1482
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.1151	0.1692
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0112	0.0119
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0179	0.6174	1
Brugia malayi	Serine/threonine-protein kinase SULU	0.0196	0.6804	0.7243
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0686	0.073
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0123	0.405	0.405
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0019	0.0112	0.0112
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0019	0.0112	0.0164
Trichomonas vaginalis	glutaminase, putative	0.0264	0.9393	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1783	0.1783
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0112	0.0119
Brugia malayi	glutaminase DH11.1	0.0264	0.9393	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0019	0.0112	0.0164
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0019	0.0112	0.0164
Schistosoma mansoni	sodium/chloride dependent transporter	0.0019	0.0112	0.0112
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.016	0.546	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.016	0.546	1
Brugia malayi	Zinc finger, C2H2 type family protein	0.0062	0.1772	0.1886
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.1151	0.1692
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1783	0.1783
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0112	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0112	0.0119
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0182	0.6274	0.9222
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1783	0.1898
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.1151	0.1151
Echinococcus granulosus	sodium and chloride dependent glycine	0.0019	0.0112	0.0164
Schistosoma mansoni	glutaminase	0.0264	0.9393	0.9393
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1277	0.1359
Loa Loa (eye worm)	hypothetical protein	0.0179	0.6174	0.6572
Brugia malayi	hypothetical protein	0.0196	0.6804	0.7243
Loa Loa (eye worm)	MBCTL1	0.0052	0.1392	0.1482
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1783	0.1783
Loa Loa (eye worm)	serotonin transporter b	0.0019	0.0112	0.0119
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.016	0.546	0.5
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0019	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1392	0.1482
Loa Loa (eye worm)	norepinephrine transporter	0.0019	0.0112	0.0119
Brugia malayi	mbt repeat family protein	0.0046	0.1151	0.1225
Echinococcus granulosus	serotonin transporter	0.0019	0.0112	0.0164
Onchocerca volvulus		0.0046	0.1151	0.1715
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0019	0.0112	0.0112
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0062	0.1772	0.2604
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.1151	0.1225
Schistosoma mansoni	hypothetical protein	0.0164	0.5598	0.5598
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0052	0.1392	0.2046
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0019	0.0112	0.0164
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.016	0.546	1
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1783	0.262
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0123	0.405	0.5953
Echinococcus granulosus	serine:threonine protein kinase TAO1	0.0196	0.6804	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0112	0.0119
Schistosoma mansoni	hypothetical protein	0.0034	0.0686	0.0686
Leishmania major	dihydroorotate dehydrogenase	0.016	0.546	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1277	0.1359
Echinococcus granulosus	sodium and chloride dependent glycine	0.0019	0.0112	0.0164
Plasmodium falciparum	dihydroorotate dehydrogenase	0.016	0.546	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0019	0.0112	0.5
Brugia malayi	N-terminal motif family protein	0.0179	0.6174	0.6572
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.016	0.546	1
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.1151	0.1151
Brugia malayi	RNA binding protein	0.0063	0.1783	0.1898
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.1151	0.1151
Schistosoma mansoni	hypothetical protein	0.0164	0.5598	0.5598
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0019	0.0112	0.0119
Schistosoma mansoni	sodium/chloride dependent transporter	0.0019	0.0112	0.0112
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0019	0.0112	0.0119
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0123	0.405	0.5953
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1783	0.1783
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0112	0.0119
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0019	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0112	0.0119
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1783	0.1898
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0686	0.073
Mycobacterium ulcerans	glutaminase	0.0264	0.9393	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0182	0.6274	0.9222
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0019	0.0112	0.0164
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1783	0.1898
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1783	0.1783
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0019	0.0112	0.0119
Echinococcus granulosus	histone acetyltransferase MYST2	0.0052	0.1392	0.2046
Brugia malayi	hypothetical protein	0.0019	0.0112	0.0119
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.016	0.546	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0019	0.0112	0.0112
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0019	0.0112	0.0119
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.016	0.546	0.5
Schistosoma mansoni	sodium/chloride dependent transporter	0.0019	0.013	0.013
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0046	0.1151	0.1715
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0052	0.1392	0.1392
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0123	0.405	0.405
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1783	0.262
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0019	0.0112	0.0119
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.1151	0.1692
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0052	0.1392	0.2046
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1783	0.1898
Brugia malayi	TAR-binding protein	0.0063	0.1783	0.1898
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0062	0.1772	0.5
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0052	0.1392	0.2046
Treponema pallidum	sodium- and chloride- dependent transporter	0.0019	0.0112	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0019	0.0112	0.0119
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0123	0.405	0.405
Schistosoma mansoni	serine/threonine protein kinase	0.0196	0.6804	0.6804
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1277	0.1359
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.016	0.546	1
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.016	0.546	0.5813
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0019	0.0112	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0123	0.405	0.4311
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1277	0.1359
Echinococcus multilocularis	serine:threonine protein kinase TAO1	0.0196	0.6804	1
Loa Loa (eye worm)	glutaminase	0.0264	0.9393	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1151	0.1225
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.1151	0.1692

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 49 %	Binding affinity to mouse GAT1 stably transfected in HEK293 cells assessed as residual binding at 100 uM relative to control	ChEMBL.	23859778
IC50 (binding)	= 4.26	Inhibition of mouse GAT2-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778
IC50 (binding)	= 4.46	Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778
IC50 (binding)	= 4.74	Inhibition of mouse GAT1-mediated [3H]GABA uptake stably transfected in HEK293 cells	ChEMBL.	23859778

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: CHEMBL2414081

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 1769508