TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 495.614 | Formula: C27H37N5O4
H donors: 1 H acceptors: 2 LogP: 2.85 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCOCCOc1ccn2c(c1)c(cn2)C(=O)NCCCCN1CCN(CC1)c1ccccc1OC
InChi: 1S/C27H37N5O4/c1-3-35-18-19-36-22-10-13-32-25(20-22)23(21-29-32)27(33)28-11-6-7-12-30-14-16-31(17-15-30)24-8-4-5-9-26(24)34-2/h4-5,8-10,13,20-21H,3,6-7,11-12,14-19H2,1-2H3,(H,28,33)
InChiKey: PKJVDKUHFZYEMN-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
Sus scrofa	Alpha-1A adrenergic receptor	Starlite/ChEMBL	References
Sus scrofa	Dopamine D1 receptor	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D4	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D3	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	5-hydroxytryptamine receptor 1, putative	Get druggable targets OG5_132667	All targets in OG5_132667
Schistosoma japonicum	5-hydroxytryptamine receptor, putative	Get druggable targets OG5_132667	All targets in OG5_132667

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	g protein coupled receptor	Dopamine D1 receptor	446 aa	387 aa	20.4 %
Echinococcus multilocularis	g protein coupled receptor	Dopamine D1 receptor	446 aa	387 aa	20.4 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Dopamine D1 receptor	446 aa	406 aa	33.7 %
Onchocerca volvulus		Dopamine D1 receptor	446 aa	357 aa	21.3 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Dopamine D1 receptor	446 aa	364 aa	35.2 %
Loa Loa (eye worm)	hypothetical protein	Dopamine D1 receptor	446 aa	370 aa	24.3 %
Brugia malayi	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %
Echinococcus granulosus	biogenic amine 5HT receptor	Alpha-1A adrenergic receptor	466 aa	410 aa	31.5 %
Echinococcus granulosus	g protein coupled receptor	Alpha-1A adrenergic receptor	466 aa	414 aa	20.8 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Dopamine D1 receptor	446 aa	373 aa	27.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	ap endonuclease	0.0018	0.3482	0.3262
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0014	0.0327	0.0327
Schistosoma mansoni	lamin	0.0026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0026	0.9606	0.9606
Brugia malayi	GnHR receptor homolog	0.0014	0.0327	0.0327
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	neuropeptide F receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	1	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.3482	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	Serotonin receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	TYRA-2 protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	G protein-coupled receptor	0.0014	0.0327	0.0327
Echinococcus multilocularis	lamin	0.0026	1	1
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.3482	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.3482	0.5
Echinococcus granulosus	lamin	0.0026	1	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.3482	0.5
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Echinococcus granulosus	lamin dm0	0.0026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0014	0.0327	0.0327
Loa Loa (eye worm)	G-protein coupled receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0014	0.0327	0.0327
Toxoplasma gondii	exonuclease III APE	0.0018	0.3482	0.5
Brugia malayi	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	G-protein coupled receptor	0.0014	0.0327	0.0327
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.3482	0.5
Onchocerca volvulus		0.0026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Schistosoma mansoni	intermediate filament proteins	0.0026	1	1
Brugia malayi	AKH receptor	0.0014	0.0327	0.0327
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.3482	0.5
Brugia malayi	Dopamine receptor	0.0014	0.0327	0.0327
Brugia malayi	G protein-coupled receptor F59B2.13	0.0014	0.0327	0.0327
Onchocerca volvulus		0.0026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.3482	0.3482
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	G-protein coupled receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0014	0.0327	0.0327
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.3482	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	intermediate filament protein	0.0026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	Dopamine receptor protein 2	0.0014	0.0327	0.0327
Brugia malayi	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	neuropeptide F receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.3482	0.3482
Loa Loa (eye worm)	hypothetical protein	0.0026	1	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.3482	0.5
Schistosoma mansoni	ap endonuclease	0.0018	0.3482	0.3262
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	sulfakinin receptor protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	Dopamine receptor protein 1	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	neuropeptide F receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Echinococcus granulosus	intermediate filament protein	0.0026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.3482	0.5
Loa Loa (eye worm)	melatonin receptor type 1A	0.0014	0.0327	0.0327
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.3482	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	Serotonin receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	1	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.3482	0.5
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0014	0.0327	0.0327
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.3482	0.5
Brugia malayi	putative neuropeptide receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0014	0.0327	0.0327
Brugia malayi	RE15519p	0.0014	0.0327	0.0327
Loa Loa (eye worm)	G-protein coupled receptor	0.0014	0.0327	0.0327
Brugia malayi	Melatonin receptor type 1A	0.0014	0.0327	0.0327
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.3482	0.5
Brugia malayi	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	follicle stimulating hormone receptor	0.0014	0.0327	0.0327
Schistosoma mansoni	lamin	0.0026	1	1
Brugia malayi	hypothetical protein	0.0014	0.0327	0.0327
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.3482	0.3262
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Echinococcus multilocularis	lamin dm0	0.0026	1	1
Echinococcus multilocularis	musashi	0.0026	1	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.3482	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.3482	0.3262
Brugia malayi	neuropeptide F receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	ORL1-like opioid receptor	0.0014	0.0327	0.0327
Brugia malayi	larval opioid receptor	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Brugia malayi	putative neuropeptide receptor NPR1	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0327	0.0327

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.66 nM	Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells	ChEMBL.	22100258
Ki (binding)	= 1.2 nM	Displacement of [3H]prazosin from pig adrenergic alpha1 receptor in cerebral cortex homogenate	ChEMBL.	22100258
Ki (binding)	= 3 nM	Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells	ChEMBL.	22100258
Ki (binding)	= 18 nM	Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells	ChEMBL.	22100258
Ki (binding)	= 64 nM	Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells	ChEMBL.	22100258
Ki (binding)	= 1600 nM	Displacement of [3H]SCH23390 from pig D1 receptor in striatal membrane	ChEMBL.	22100258

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: CHEMBL1928134

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 1598779