TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.497 | Formula: C22H29N5O3
H donors: 0 H acceptors: 3 LogP: 2.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1nc2c(n1CCCCN1CCc3c(C1)cccc3)c(=O)n(c(=O)n2C)C
InChi: 1S/C22H29N5O3/c1-4-30-21-23-19-18(20(28)25(3)22(29)24(19)2)27(21)13-8-7-12-26-14-11-16-9-5-6-10-17(16)15-26/h5-6,9-10H,4,7-8,11-15H2,1-3H3
InChiKey: XBFHDMFDVXKYEA-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Serotonin 7 (5-HT7) receptor	Starlite/ChEMBL	References
Rattus norvegicus	Serotonin 1a (5-HT1a) receptor	Starlite/ChEMBL	References
Rattus norvegicus	Serotonin 2a (5-HT2a) receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133074	All targets in OG5_133074
Echinococcus multilocularis	biogenic amine (5HT) receptor	Get druggable targets OG5_133074	All targets in OG5_133074

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Serotonin 1a (5-HT1a) receptor	422 aa	383 aa	30.5 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	23.6 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Serotonin 1a (5-HT1a) receptor	422 aa	410 aa	27.8 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Serotonin 1a (5-HT1a) receptor	422 aa	417 aa	21.1 %
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	Serotonin 1a (5-HT1a) receptor	422 aa	350 aa	20.6 %
Echinococcus granulosus	orexin receptor type 2	Serotonin 1a (5-HT1a) receptor	422 aa	369 aa	22.0 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	436 aa	23.9 %
Schistosoma japonicum	Octopamine receptor 1, putative	Serotonin 1a (5-HT1a) receptor	422 aa	424 aa	24.3 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Serotonin 2a (5-HT2a) receptor	471 aa	435 aa	23.0 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	407 aa	23.3 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	390 aa	33.6 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Serotonin 1a (5-HT1a) receptor	422 aa	339 aa	23.0 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	426 aa	29.6 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Serotonin 1a (5-HT1a) receptor	422 aa	392 aa	20.7 %
Echinococcus multilocularis	orexin receptor type 2	Serotonin 1a (5-HT1a) receptor	422 aa	369 aa	22.2 %
Echinococcus multilocularis	neuropeptides capa receptor	Serotonin 1a (5-HT1a) receptor	422 aa	430 aa	20.0 %
Schistosoma mansoni	amine GPCR	Serotonin 1a (5-HT1a) receptor	422 aa	440 aa	31.6 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Serotonin 1a (5-HT1a) receptor	422 aa	452 aa	21.0 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Serotonin 1a (5-HT1a) receptor	422 aa	448 aa	29.7 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Serotonin 1a (5-HT1a) receptor	422 aa	444 aa	29.3 %
Loa Loa (eye worm)	TYRA-2 protein	Serotonin 1a (5-HT1a) receptor	422 aa	491 aa	27.3 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	24.3 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Serotonin 1a (5-HT1a) receptor	422 aa	477 aa	24.3 %
Loa Loa (eye worm)	hypothetical protein	Serotonin 1a (5-HT1a) receptor	422 aa	388 aa	26.5 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Serotonin 2a (5-HT2a) receptor	471 aa	405 aa	25.4 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	23.4 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	433 aa	22.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.003	0.0452	0.0144
Echinococcus multilocularis	serotonin receptor	0.0156	0.3216	0.3167
Trichomonas vaginalis	DNA helicase recq1, putative	0.002	0.0227	0.0046
Echinococcus granulosus	biogenic amine 5HT receptor	0.0156	0.3216	0.3167
Trichomonas vaginalis	set domain proteins, putative	0.0241	0.51	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.002	0.0227	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0341	0.7296	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0227	0.017
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0227	1
Onchocerca volvulus		0.0241	0.51	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0463	1	1
Schistosoma mansoni	lamin	0.0027	0.0384	0.0376
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0204	0.8958
Loa Loa (eye worm)	hypothetical protein	0.0341	0.7296	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0105	0.0132
Loa Loa (eye worm)	hypothetical protein	0.003	0.0452	0.0608
Echinococcus granulosus	lamin	0.0027	0.0384	0.0314
Brugia malayi	Pre-SET motif family protein	0.003	0.0452	0.0483
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0204	1
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0227	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0227	0.5017
Echinococcus multilocularis	lamin	0.0027	0.0384	0.0314
Schistosoma mansoni	DNA helicase recq1	0.002	0.0227	0.0218
Toxoplasma gondii	exonuclease III APE	0.0019	0.0204	0.4514
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0062	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0373	0.05
Brugia malayi	Fibroblast growth factor family protein	0.0341	0.7296	1
Schistosoma mansoni	lamin	0.0027	0.0384	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0062	0.0073
Loa Loa (eye worm)	hypothetical protein	0.012	0.2433	0.3327
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0204	0.8958
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0452	0.0382
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0212	0.4454	0.6101
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0204	0.5
Trichomonas vaginalis	DNA helicase recq, putative	0.002	0.0227	0.0046
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0384	0.0515
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.002	0.0227	0.0155
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0073	0.0088
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0452	0.0444
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.002	0.0227	0.0155
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0227	1
Loa Loa (eye worm)	RecQ helicase	0.002	0.0227	0.0299
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0384	0.0515
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0204	0.0268
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.002	0.0227	0.0299
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0009	0.0191
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0452	0.0382
Giardia lamblia	Hypothetical protein	0.0341	0.7296	1
Echinococcus multilocularis	serotonin receptor	0.0156	0.3216	0.3167
Trichomonas vaginalis	DNA helicase recq, putative	0.002	0.0227	0.0046
Loa Loa (eye worm)	hypothetical protein	0.002	0.0227	0.0299
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0009	0.0191
Echinococcus granulosus	lamin dm0	0.0027	0.0384	0.0314
Schistosoma mansoni	DNA helicase recq5	0.002	0.0227	0.0218
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0227	0.017
Loa Loa (eye worm)	hypothetical protein	0.0156	0.3216	0.4402
Echinococcus granulosus	bloom syndrome protein	0.002	0.0227	0.0155
Brugia malayi	Fibroblast growth factor family protein	0.0341	0.7296	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0204	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0384	0.0515
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0452	1
Plasmodium vivax	SET domain protein, putative	0.003	0.0452	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0204	0.0138
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0452	0.0444
Echinococcus granulosus	intermediate filament protein	0.0027	0.0384	0.0314
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.002	0.0227	0.5017
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0204	0.4514
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.002	0.0227	0.0155
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0463	1	1
Echinococcus multilocularis	musashi	0.0027	0.0384	0.0314
Giardia lamblia	Sgs1 DNA helicase, putative	0.002	0.0227	0.0032
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0384	0.0376
Brugia malayi	Protein kinase domain containing protein	0.012	0.2433	0.3238
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.002	0.0227	1
Brugia malayi	intermediate filament protein	0.0027	0.0384	0.0389
Brugia malayi	Pre-SET motif family protein	0.0212	0.4454	0.6049
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0452	0.0444
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.002	0.0227	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0204	0.5
Echinococcus multilocularis	bloom syndrome protein	0.002	0.0227	0.0155
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0204	0.0133
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0384	0.0389
Schistosoma mansoni	ap endonuclease	0.0019	0.0204	0.0196
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0452	0.0382
Brugia malayi	Bloom's syndrome protein homolog	0.002	0.0227	0.017
Echinococcus multilocularis	lamin dm0	0.0027	0.0384	0.0314
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0204	0.8998
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0156	0.3216	0.321
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.00000000025179
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0204	0.0133
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0009	0.0381
Loa Loa (eye worm)	hypothetical protein	0.0156	0.3216	0.4402
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0452	0.0444
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0204	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0427	0.0357
Entamoeba histolytica	recQ family helicase, putative	0.002	0.0227	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 83 nM	Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hypothalamic membrane	ChEMBL.	17517514
Ki (binding)	= 83 nM	Displacement of [3H]5CT from 5HT7 receptor in Wistar rat hypothalamic membrane	ChEMBL.	17517514
Ki (binding)	= 430 nM	Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor	ChEMBL.	17517514
Ki (binding)	= 430 nM	Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor	ChEMBL.	17517514
Ki (binding)	= 1930 nM	Displacement of [3H]ketanserin from rat brain 5HT2A receptor	ChEMBL.	17517514
Ki (binding)	= 1930 nM	Displacement of [3H]ketanserin from rat brain 5HT2A receptor	ChEMBL.	17517514

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: CHEMBL228882

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 426165