TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 353.501 | Formula: C22H31N3O
H donors: 1 H acceptors: 0 LogP: 3.61 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1N1CCN(CC1)CCCCNCc1ccccc1
InChi: 1S/C22H31N3O/c1-26-22-12-6-5-11-21(22)25-17-15-24(16-18-25)14-8-7-13-23-19-20-9-3-2-4-10-20/h2-6,9-12,23H,7-8,13-19H2,1H3
InChiKey: AOGPYABYOBPYIK-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 1a (5-HT1a) receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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_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 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
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 multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Loa Loa (eye worm)	ctsf protein	0.0154	0.1721	0.1241
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0176	0.2282	0.5139
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.1721	0.7541
Onchocerca volvulus	Cathepsin F homolog	0.0154	0.1721	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0176	0.2282	0.2063
Brugia malayi	Cathepsin L-like precursor	0.0154	0.1721	0.1721
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Brugia malayi	Papain family cysteine protease containing protein	0.0154	0.1721	0.1721
Loa Loa (eye worm)	hypothetical protein	0.015	0.1616	0.113
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Entamoeba histolytica	cysteine proteinase, putative	0.0108	0.0548	0.3182
Plasmodium vivax	vivapain-2	0.0154	0.1721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0108	0.0548	0.0548
Trypanosoma cruzi	cysteine peptidase, putative	0.0154	0.1721	0.1721
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Onchocerca volvulus	Cathepsin L homolog	0.0154	0.1721	1
Entamoeba histolytica	cysteine proteinase, putative	0.0154	0.1721	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0176	0.2282	0.2282
Echinococcus granulosus	cathepsin b	0.0482	1	1
Brugia malayi	Cathepsin L-like precursor	0.0154	0.1721	0.1721
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Loa Loa (eye worm)	cathepsin B	0.0176	0.2282	0.1835
Echinococcus multilocularis	cathepsin b	0.0482	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Onchocerca volvulus		0.0154	0.1721	1
Onchocerca volvulus		0.0154	0.1721	1
Onchocerca volvulus		0.0154	0.1721	1
Onchocerca volvulus		0.0154	0.1721	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0154	0.1721	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0154	0.1721	0.1721
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.1721	0.7541
Schistosoma mansoni	cathepsin F (C01 family)	0.0154	0.1721	0.1721
Brugia malayi	Cathepsin L-like precursor	0.0154	0.1721	0.1721
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Echinococcus granulosus	cathepsin l1	0.0108	0.0548	0.0548
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0154	0.1721	0.1241
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0154	0.1721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0176	0.2282	1
Giardia lamblia	Cathepsin B precursor	0.0176	0.2282	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.015	0.1616	0.1616
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0482	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Trypanosoma cruzi	cysteine peptidase, putative	0.0262	0.4441	0.4441
Echinococcus multilocularis	cysteine protease	0.0154	0.1721	0.1721
Leishmania major	cathepsin L-like protease	0.0262	0.4441	1
Loa Loa (eye worm)	fibroinase	0.0154	0.1721	0.1241
Giardia lamblia	Cathepsin B precursor	0.0176	0.2282	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0482	1	1
Loa Loa (eye worm)	hypothetical protein	0.0482	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Entamoeba histolytica	cysteine protease, putative	0.0154	0.1721	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Leishmania major	cathepsin L-like protease	0.0262	0.4441	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.015	0.1616	0.1616
Echinococcus granulosus	cathepsin l1	0.0154	0.1721	0.1721
Trypanosoma cruzi	major cysteine proteinase, putative	0.0147	0.1547	0.1547
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.1721	0.7541
Echinococcus multilocularis	cysteine protease	0.0154	0.1721	0.1721
Trypanosoma cruzi	cruzipain precursor, putative	0.0262	0.4441	0.4441
Onchocerca volvulus		0.0154	0.1721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0154	0.1721	0.7541
Brugia malayi	Cathepsin L-like precursor	0.0108	0.0548	0.0548
Giardia lamblia	Cathepsin B precursor	0.0176	0.2282	0.5
Loa Loa (eye worm)	hypothetical protein	0.0154	0.1721	0.1241
Echinococcus multilocularis	cathepsin L cysteine protease	0.0154	0.1721	0.1721
Brugia malayi	Cathepsin L-like precursor	0.0108	0.0548	0.0548
Echinococcus multilocularis	cathepsin L cysteine protease	0.0154	0.1721	0.1721
Onchocerca volvulus		0.0154	0.1721	1
Leishmania major	cathepsin L-like protease	0.0262	0.4441	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0482	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0154	0.1721	0.1721
Loa Loa (eye worm)	cysteine protease	0.0154	0.1721	0.1241
Loa Loa (eye worm)	hypothetical protein	0.015	0.1616	0.113
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.1721	0.7541
Brugia malayi	Cathepsin L-like precursor	0.0154	0.1721	0.1721
Brugia malayi	Cathepsin L-like precursor	0.0154	0.1721	0.1721
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.1721	0.7541
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0154	0.1721	0.1241
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Entamoeba histolytica	cysteine proteinase, putative	0.0154	0.1721	1
Echinococcus multilocularis	serotonin receptor	0.015	0.1616	0.1616
Trypanosoma cruzi	cysteine peptidase, putative	0.0262	0.4441	0.4441
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.1721	0.7541
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0108	0.0548	0.2399
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0108	0.0548	0.2399
Brugia malayi	Cathepsin L-like precursor	0.0154	0.1721	0.1721
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Plasmodium vivax	vivapain-2	0.0154	0.1721	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0154	0.1721	0.1721
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0176	0.2282	0.2282
Brugia malayi	cathepsin L-like precursor	0.0108	0.0548	0.0548
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.1721	0.7541
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.1721	0.7541
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0154	0.1721	0.1721
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0154	0.1721	0.7541
Echinococcus multilocularis	serotonin receptor	0.015	0.1616	0.1616
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0154	0.1721	0.7541
Trypanosoma cruzi	cysteine peptidase, putative	0.0262	0.4441	0.4441
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0482	1	1
Echinococcus granulosus	cathepsin b	0.0482	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0108	0.0548	0.0548
Echinococcus multilocularis	cathepsin b	0.0482	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0215	0.3268	0.3268
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0154	0.1721	1
Onchocerca volvulus	Cathepsin L homolog	0.0154	0.1721	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0154	0.1721	0.1721
Onchocerca volvulus		0.0154	0.1721	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0154	0.1721	0.7541
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Toxoplasma gondii	cathepsin B	0.0176	0.2282	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4441	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0482	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -7.22	Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabelled [3H]-8-OH-DPAT ligand displacement	ChEMBL.	8568799
Log Ki (binding)	= 7.22	Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabelled [3H]-8-OH-DPAT ligand displacement	ChEMBL.	8568799

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

No external resources registered for this compound

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 34800