TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.479 | Formula: C24H25FN4O2
H donors: 2 H acceptors: 1 LogP: 3.94 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc2c(c1)c1CCC(Cc1[nH]2)CN1CCN(CC1)c1cccc2c1oc(=O)[nH]2
InChi: 1S/C24H25FN4O2/c25-16-5-7-19-18(13-16)17-6-4-15(12-21(17)26-19)14-28-8-10-29(11-9-28)22-3-1-2-20-23(22)31-24(30)27-20/h1-3,5,7,13,15,26H,4,6,8-12,14H2,(H,27,30)
InChiKey: OBEJISAWFMGQOW-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	solute carrier family 6 (neurotransmitter transporter), member 4	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Sodium-dependent noradrenaline 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
Loa Loa (eye worm)	solute carrier family 6 member 4	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
Schistosoma mansoni	sodium/chloride dependent transporter	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	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	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 mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		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
Loa Loa (eye worm)	hypothetical protein	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)	hypothetical protein	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
Loa Loa (eye worm)	hypothetical protein	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

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 4	630 aa	574 aa	31.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0752	0.0254	0.0608
Echinococcus multilocularis	cathepsin b	0.4464	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1233	0.1518	0.1396
Schistosoma mansoni	cathepsin F (C01 family)	0.2249	0.4186	0.4103
Onchocerca volvulus		0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Brugia malayi	Cathepsin L-like precursor	0.2249	0.4186	0.4103
Brugia malayi	Cathepsin L-like precursor	0.2249	0.4186	0.4103
Leishmania major	cathepsin L-like protease	0.2249	0.4186	0.3857
Echinococcus multilocularis	cysteine protease	0.2249	0.4186	0.3146
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1
Brugia malayi	cathepsin L-like precursor	0.1541	0.2326	0.2216
Trypanosoma cruzi	major cysteine proteinase, putative	0.1331	0.1776	0.1658
Trypanosoma cruzi	cruzipain precursor, putative	0.3056	0.6304	0.6252
Brugia malayi	Cathepsin L-like precursor	0.2249	0.4186	0.4103
Giardia lamblia	Cathepsin B precursor	0.1743	0.2856	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2249	0.4186	1
Entamoeba histolytica	cysteine proteinase, putative	0.2249	0.4186	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1233	0.1518	0.1396
Onchocerca volvulus	Cathepsin L homolog	0.2249	0.4186	1
Leishmania major	cathepsin L-like protease	0.3056	0.6304	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0735	0.021	0.0069
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0735	0.021	0.0169
Toxoplasma gondii	cathepsin B	0.1743	0.2856	0.6655
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Trypanosoma cruzi	cysteine peptidase, putative	0.3056	0.6304	0.6252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1233	0.1518	0.3625
Loa Loa (eye worm)	cathepsin B	0.1743	0.2856	0.2754
Plasmodium vivax	vivapain-3	0.1233	0.1518	0.3403
Loa Loa (eye worm)	cysteine protease	0.2249	0.4186	0.4103
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.1233	0.1518	0.1396
Brugia malayi	Cathepsin L-like precursor	0.1541	0.2326	0.2216
Echinococcus multilocularis	cathepsin L cysteine protease	0.2249	0.4186	0.3146
Entamoeba histolytica	cysteine protease, putative	0.2249	0.4186	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0735	0.021	0.0169
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1541	0.2326	0.5556
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1
Brugia malayi	Papain family cysteine protease containing protein	0.2249	0.4186	0.4103
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.2249	0.4186	1
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0752	0.0254	0.0115
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.2348	0.4444	0.4364
Echinococcus granulosus	cathepsin l1	0.2249	0.4186	0.3146
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2249	0.4186	0.3146
Loa Loa (eye worm)	fibroinase	0.2249	0.4186	0.4103
Brugia malayi	Cathepsin L-like precursor	0.2249	0.4186	0.4103
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4464	1	1
Onchocerca volvulus		0.2249	0.4186	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1743	0.2856	0.2754
Giardia lamblia	Cathepsin B precursor	0.1743	0.2856	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1233	0.1518	0.1396
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1233	0.1518	0.3625
Trypanosoma cruzi	cysteine peptidase, putative	0.3056	0.6304	0.6252
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2249	0.4186	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.2249	0.4186	0.4103
Onchocerca volvulus	Cathepsin F homolog	0.2249	0.4186	1
Entamoeba histolytica	cysteine proteinase, putative	0.2249	0.4186	1
Echinococcus granulosus	cathepsin b	0.4464	1	1
Plasmodium vivax	vivapain-1	0.1233	0.1518	0.3403
Leishmania major	cathepsin L-like protease	0.2249	0.4186	0.3857
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.4464	1	1
Onchocerca volvulus		0.2249	0.4186	1
Leishmania major	cathepsin L-like protease	0.2249	0.4186	0.3857
Echinococcus granulosus	cathepsin b	0.4464	1	1
Loa Loa (eye worm)	hypothetical protein	0.1541	0.2326	0.2216
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2249	0.4186	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1
Brugia malayi	Papain family cysteine protease containing protein	0.1233	0.1518	0.1396
Onchocerca volvulus		0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0752	0.0254	0.0608
Onchocerca volvulus		0.2249	0.4186	1
Trypanosoma cruzi	cysteine proteinase, putative	0.1233	0.1518	0.1396
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.4464	1	1
Plasmodium vivax	vivapain-2	0.2249	0.4186	1
Leishmania major	cathepsin L-like protease	0.3056	0.6304	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2249	0.4186	1
Echinococcus multilocularis	cysteine protease	0.2249	0.4186	0.3146
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1743	0.2856	0.6823
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2249	0.4186	0.3146
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.2249	0.4186	0.3146
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1743	0.2856	0.2754
Onchocerca volvulus		0.2249	0.4186	1
Entamoeba histolytica	cysteine proteinase, putative	0.1541	0.2326	0.3028
Trypanosoma cruzi	cysteine proteinase, putative	0.1233	0.1518	0.1396
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2249	0.4186	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1541	0.2326	0.2216
Schistosoma mansoni	cathepsin F (C01 family)	0.2249	0.4186	0.4103
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.2249	0.4186	0.4103
Leishmania major	cathepsin L-like protease	0.2249	0.4186	0.3857
Plasmodium falciparum	cysteine proteinase falcipain 1	0.1233	0.1518	0.3289
Onchocerca volvulus	Cathepsin L homolog	0.2249	0.4186	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Leishmania major	cathepsin L-like protease	0.2249	0.4186	0.3857
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Toxoplasma gondii	cathepsin CPL	0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2249	0.4186	1
Echinococcus granulosus	cathepsin l1	0.1541	0.2326	0.0952
Loa Loa (eye worm)	ctsf protein	0.2249	0.4186	0.4103
Leishmania major	cysteine peptidase A (CPA)	0.2249	0.4186	0.3857
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2249	0.4186	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1541	0.2326	0.2216
Loa Loa (eye worm)	hypothetical protein	0.1541	0.2326	0.2216
Echinococcus multilocularis	cathepsin L cysteine protease	0.2249	0.4186	0.3146
Giardia lamblia	Cathepsin B precursor	0.1743	0.2856	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.2249	0.4186	0.3146
Plasmodium vivax	vivapain-2	0.2249	0.4186	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2249	0.4186	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2249	0.4186	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2249	0.4186	0.4103
Trypanosoma cruzi	cysteine protease, putative	0.1233	0.1518	0.1396
Onchocerca volvulus		0.2249	0.4186	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0752	0.0254	0.0115
Brugia malayi	Cathepsin L-like precursor	0.2249	0.4186	0.4103
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0752	0.0254	0.0608
Brugia malayi	Cathepsin L-like precursor	0.1541	0.2326	0.2216
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1
Echinococcus multilocularis	cathepsin b	0.4464	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.1233	0.1518	0.1396
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4464	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.1233	0.1518	0.1396
Loa Loa (eye worm)	hypothetical protein	0.1541	0.2326	0.2216
Plasmodium vivax	unspecified product	0.1233	0.1518	0.3403
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Leishmania major	cathepsin L-like protease	0.3056	0.6304	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2249	0.4186	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.2249	0.4186	1
Giardia lamblia	Cathepsin B precursor	0.0752	0.0254	0.017
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0752	0.0254	0.0115
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1743	0.2856	0.2796
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1
Trypanosoma cruzi	cysteine peptidase, putative	0.3056	0.6304	0.6252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1541	0.2326	0.5556
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0752	0.0254	0.0608
Loa Loa (eye worm)	hypothetical protein	0.4464	1	1
Brugia malayi	Cathepsin L-like precursor	0.2249	0.4186	0.4103
Loa Loa (eye worm)	hypothetical protein	0.2249	0.4186	0.4103
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4464	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.3056	0.6304	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 62 nM	Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay	ChEMBL.	19720528
Ki (binding)	= 220 nM	Displacement of [3H]spiperone from D2 receptor	ChEMBL.	19720528

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: CHEMBL566380

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 1059299