TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 350.411 | Formula: C21H22N2O3
H donors: 1 H acceptors: 2 LogP: 2.85 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc2c1CC(NCCN1C(=O)c3c(C1=O)cccc3)CC2
InChi: 1S/C21H22N2O3/c1-26-19-8-4-5-14-9-10-15(13-18(14)19)22-11-12-23-20(24)16-6-2-3-7-17(16)21(23)25/h2-8,15,22H,9-13H2,1H3
InChiKey: DSXIDARBTUCXGN-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
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
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
Loa Loa (eye worm)	hypothetical protein	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
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 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

By sequence similarity to non orthologous known druggable targets

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	pyruvate kinase	0.0035	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1336	0.0895
Chlamydia trachomatis	pyruvate kinase	0.0035	0.1279	0.5
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0035	0.1279	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3641	0.3641
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0035	0.1279	0.5
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.1279	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3641	0.3641
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0035	0.1279	0.5
Leishmania major	pyruvate kinase	0.0035	0.1279	0.5
Brugia malayi	TAR-binding protein	0.0066	0.3641	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3641	0.3641
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.1279	0.0836
Echinococcus granulosus	tar DNA binding protein	0.0066	0.3641	0.3641
Entamoeba histolytica	pyruvate kinase, putative	0.0024	0.0484	0.5
Loa Loa (eye worm)	hypothetical protein	0.015	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3641	0.3641
Trypanosoma brucei	pyruvate kinase 1	0.0035	0.1279	0.5
Echinococcus multilocularis	pyruvate kinase	0.0027	0.0725	0.0725
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0035	0.1279	0.5
Plasmodium vivax	pyruvate kinase, putative	0.0035	0.1279	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2578	0.2201
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.3641	0.3641
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.1279	0.5
Plasmodium falciparum	pyruvate kinase	0.0035	0.1279	1
Echinococcus multilocularis	serotonin receptor	0.015	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.3641	0.3318
Schistosoma mansoni	pyruvate kinase	0.0035	0.1279	0.1279
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1279	0.0836
Leishmania major	pyruvate kinase	0.0035	0.1279	0.5
Brugia malayi	RNA binding protein	0.0066	0.3641	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.2578	0.55
Trichomonas vaginalis	pyruvate kinase, putative	0.0035	0.1279	0.5
Echinococcus granulosus	pyruvate kinase	0.0035	0.1279	0.1279
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.2578	0.55
Mycobacterium ulcerans	pyruvate kinase	0.0035	0.1279	0.5
Trypanosoma brucei	pyruvate kinase 1, putative	0.0035	0.1279	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.3641	0.3641
Giardia lamblia	Pyruvate kinase	0.0035	0.1279	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1336	0.024
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.3641	1
Schistosoma mansoni	pyruvate kinase	0.0035	0.1279	0.1279
Schistosoma mansoni	hypothetical protein	0.0035	0.1336	0.1336
Echinococcus multilocularis	pyruvate kinase	0.0035	0.1279	0.1279
Echinococcus multilocularis	serotonin receptor	0.015	1	1
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.1279	0.0836
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.1279	0.0836
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.1279	0.5
Loa Loa (eye worm)	RNA binding protein	0.0066	0.3641	0.3318
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.2578	0.2201
Loa Loa (eye worm)	hypothetical protein	0.015	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.3641	0.3318
Schistosoma mansoni	biogenic amine (5HT) receptor	0.015	1	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0035	0.1279	0.5
Toxoplasma gondii	pyruvate kinase PyK1	0.0035	0.1279	1
Echinococcus multilocularis	pyruvate kinase	0.0035	0.1279	0.1279

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -6.6	Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabelled [3H]-8-OH-DPAT ligand displacement	ChEMBL.	8568799
Ki (binding)	= 250 nM	Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]-OH-DPAT displacement.	ChEMBL.	2754715
Ki (binding)	= 250 nM	Binding affinity of compound towards 5-hydroxytryptamine 1A receptor in rat striatal membranes by [3H]-OH-DPAT displacement.	ChEMBL.	2754715
Log Ki (binding)	= 6.6	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

ChEMBL: CHEMBL286986

Bibliographic References

2 literature references were 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 35073