TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 465.603 | Formula: C28H36FN3O2
H donors: 2 H acceptors: 2 LogP: 4.98 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc(c1)C(=O)C)NCCC[C@H]1C[C@@H](CCN1CC1CC1)Cc1ccc(cc1)F
InChi: 1S/C28H36FN3O2/c1-20(33)24-4-2-5-26(18-24)31-28(34)30-14-3-6-27-17-23(13-15-32(27)19-22-7-8-22)16-21-9-11-25(29)12-10-21/h2,4-5,9-12,18,22-23,27H,3,6-8,13-17,19H2,1H3,(H2,30,31,34)/t23-,27-/m0/s1
InChiKey: UCYBGEFJKJSJQI-HOFKKMOUSA-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	solute carrier family 6 (neurotransmitter transporter), member 2	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 4	Starlite/ChEMBL	References
Homo sapiens	solute carrier family 6 (neurotransmitter transporter), member 3	Starlite/ChEMBL	References
Homo sapiens	chemokine (C-C motif) receptor 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364

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	solute carrier family 6 (neurotransmitter transporter), member 2	617 aa	638 aa	32.5 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 4	630 aa	574 aa	31.5 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	solute carrier family 6 (neurotransmitter transporter), member 3	620 aa	579 aa	33.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.005	0.1102	0.0377
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.1102	0.1102
Toxoplasma gondii	IMP dehydrogenas	0.0165	0.5332	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.1102	0.1102
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.1102	0.1102
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.1102	0.0619
Brugia malayi	hypothetical protein	0.005	0.1102	0.1102
Trypanosoma cruzi	GMP reductase	0.0165	0.5332	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.1102	0.1102
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.1102	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1094	0.0368
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.005	0.1102	0.0619
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0165	0.5332	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0046	0.0955	0.0955
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.1102	0.1102
Loa Loa (eye worm)	GMP reductase	0.0068	0.1797	0.1128
Schistosoma mansoni	sodium/chloride dependent transporter	0.0292	1	1
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.005	0.1102	0.0619
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0165	0.5332	0.5078
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0165	0.5332	0.5
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0155	0.4972	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.1102	0.0619
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0165	0.5332	0.4951
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0292	1	1
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Trypanosoma brucei	GMP reductase	0.0165	0.5332	0.5
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.005	0.1102	0.5
Schistosoma mansoni	metabotropic glutamate receptor	0.0034	0.0515	0.0515
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0292	1	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.1102	0.1102
Onchocerca volvulus		0.0292	1	1
Loa Loa (eye worm)	serotonin transporter b	0.0292	1	1
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Echinococcus multilocularis	serotonin transporter	0.0292	1	1
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0165	0.5332	0.5
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.1102	0.1102
Loa Loa (eye worm)	hypothetical protein	0.005	0.1102	0.0377
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0165	0.5332	0.5
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0068	0.1797	0.1797
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.005	0.1102	0.0619
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0165	0.5332	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.005	0.1102	0.1102
Loa Loa (eye worm)	hypothetical protein	0.005	0.1102	0.0377
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0165	0.5332	0.5
Echinococcus granulosus	serotonin transporter	0.0292	1	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.1102	0.0619
Trypanosoma cruzi	GMP reductase	0.0165	0.5332	0.5
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0165	0.5332	1
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.005	0.1102	0.0619
Leishmania major	guanosine monophosphate reductase	0.0165	0.5332	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.1102	0.1102
Loa Loa (eye worm)	norepinephrine transporter	0.0292	1	1
Onchocerca volvulus	Putative GMP reductase	0.0068	0.1797	0.078
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0155	0.4972	1
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0165	0.5332	0.5078
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.1102	0.0619
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0087	0.2459	0.0954
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.1102	0.1102
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.1102	0.0619
Loa Loa (eye worm)	hypothetical protein	0.005	0.1102	0.0377
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.1102	0.1102
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.1102	0.1102
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0036	0.0616	0.0616
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.1102	0.1102
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0165	0.5332	1
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0165	0.5332	0.5332
Loa Loa (eye worm)	hypothetical protein	0.005	0.1102	0.0377
Brugia malayi	Metabotropic glutamate receptor precursor.	0.004	0.0754	0.0754
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0165	0.5332	0.5
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0049	0.1094	0.061
Treponema pallidum	sodium- and chloride- dependent transporter	0.0292	1	0.5
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0155	0.4972	0.8869
Loa Loa (eye worm)	hypothetical protein	0.005	0.1102	0.0377
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.1102	0.0377
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.1102	0.1102
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.005	0.1102	0.0619
Schistosoma mansoni	sodium-dependent amino acid transporter	0.005	0.1102	0.1102
Loa Loa (eye worm)	hypothetical protein	0.005	0.1102	0.0377
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0049	0.1094	0.061
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.1102	0.0619
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0165	0.5332	0.5332
Brugia malayi	GMP reductase	0.0068	0.1797	0.1797
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0068	0.1797	0.1797

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.5 nM	Binding affinity to CCR3	ChEMBL.	16931001
Ki (binding)	= 117 nM	Inhibition of 5HTT	ChEMBL.	16931001
Ki (binding)	= 117 nM	Inhibition of 5HTT	ChEMBL.	16931001
Ki (binding)	= 251 nM	Inhibition of DAT	ChEMBL.	16931001
Ki (binding)	= 251 nM	Inhibition of DAT	ChEMBL.	16931001
Ki (binding)	= 3449 nM	Inhibition of NET	ChEMBL.	16931001
Ki (binding)	= 3449 nM	Inhibition of NET	ChEMBL.	16931001

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: CHEMBL220819

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 413109