TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.895 | Formula: C23H34Cl3N3O
H donors: 1 H acceptors: 1 LogP: 5.98 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)N1CCN(CC1)CCCNC(=O)C12CC3CC2CC(C1)C3.Cl.Cl
InChi: 1S/C23H32ClN3O.2ClH/c24-20-3-1-4-21(14-20)27-9-7-26(8-10-27)6-2-5-25-22(28)23-15-17-11-18(16-23)13-19(23)12-17;;/h1,3-4,14,17-19H,2,5-13,15-16H2,(H,25,28);2*1H
InChiKey: JPWIPNVNPRLZBK-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 2 (5-HT2) receptor	Starlite/ChEMBL	References
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
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
Loa Loa (eye worm)	hypothetical protein	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 mansoni	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	433 aa	22.4 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Serotonin 1a (5-HT1a) receptor	422 aa	383 aa	30.5 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Serotonin 1a (5-HT1a) receptor	422 aa	392 aa	20.7 %
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 granulosus	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	24.3 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Serotonin 1a (5-HT1a) receptor	422 aa	417 aa	21.1 %
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	407 aa	23.3 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	390 aa	33.6 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	426 aa	29.6 %
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	Serotonin 1a (5-HT1a) receptor	422 aa	350 aa	20.6 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Serotonin 1a (5-HT1a) receptor	422 aa	339 aa	23.0 %
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 multilocularis	orexin receptor type 2	Serotonin 1a (5-HT1a) receptor	422 aa	369 aa	22.2 %
Schistosoma mansoni	amine GPCR	Serotonin 1a (5-HT1a) receptor	422 aa	440 aa	31.6 %
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 %
Loa Loa (eye worm)	hypothetical protein	Serotonin 1a (5-HT1a) receptor	422 aa	388 aa	26.5 %
Schistosoma japonicum	Octopamine receptor 1, putative	Serotonin 1a (5-HT1a) receptor	422 aa	424 aa	24.3 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	23.4 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Serotonin 1a (5-HT1a) receptor	422 aa	477 aa	24.3 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Serotonin 1a (5-HT1a) receptor	422 aa	452 aa	21.0 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	23.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	serotonin receptor	0.0156	0.5724	0.5621
Onchocerca volvulus		0.0009	0.0236	0.5
Brugia malayi	hypothetical protein	0.0009	0.0236	0.5
Leishmania major	protein kinase, putative	0.0002	0	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Brugia malayi	Serotonin receptor	0.0009	0.0236	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Brugia malayi	neuropeptide F receptor	0.0009	0.0236	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0002	0	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0002	0	0.5
Brugia malayi	Dopamine receptor protein 1	0.0009	0.0236	0.5
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0009	0.0236	0.5
Brugia malayi	Dopamine receptor	0.0009	0.0236	0.5
Brugia malayi	AKH receptor	0.0009	0.0236	0.5
Entamoeba histolytica	protein kinase, putative	0.027	1	1
Brugia malayi	hypothetical protein	0.0009	0.0236	0.5
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0009	0.0236	0.5
Brugia malayi	hypothetical protein	0.0009	0.0236	0.5
Brugia malayi	putative neuropeptide receptor	0.0009	0.0236	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0009	0.0236	0.5
Brugia malayi	hypothetical protein	0.0009	0.0236	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Echinococcus multilocularis	serotonin receptor	0.0156	0.5724	0.5621
Brugia malayi	G protein-coupled receptor F59B2.13	0.0009	0.0236	0.5
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0009	0.0236	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0009	0.0236	0.5
Brugia malayi	sulfakinin receptor protein	0.0009	0.0236	0.5
Brugia malayi	larval opioid receptor	0.0009	0.0236	0.5
Brugia malayi	hypothetical protein	0.0009	0.0236	0.5
Brugia malayi	Dopamine receptor protein 2	0.0009	0.0236	0.5
Brugia malayi	GnHR receptor homolog	0.0009	0.0236	0.5
Brugia malayi	RE15519p	0.0009	0.0236	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.027	1	1
Onchocerca volvulus		0.0009	0.0236	0.5
Leishmania major	serine-threonine protein kinase-like protein	0.0002	0	0.5
Brugia malayi	hypothetical protein	0.0009	0.0236	0.5
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0009	0.0236	0.5
Brugia malayi	hypothetical protein	0.0009	0.0236	0.5
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0009	0.0236	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0156	0.5724	0.5621
Brugia malayi	G-protein coupled receptor	0.0009	0.0236	0.5
Loa Loa (eye worm)	hypothetical protein	0.0156	0.5724	1
Onchocerca volvulus		0.0009	0.0236	0.5
Brugia malayi	Melatonin receptor type 1A	0.0009	0.0236	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0002	0	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Brugia malayi	G protein-coupled receptor	0.0009	0.0236	0.5
Brugia malayi	G-protein coupled receptor	0.0009	0.0236	0.5
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0009	0.0236	0.5
Leishmania major	protein kinase, putative	0.0002	0	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.027	0.9996	0.9996
Onchocerca volvulus		0.0009	0.0236	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Trypanosoma brucei	Forkhead Kinase, putative	0.0002	0	0.5
Brugia malayi	hypothetical protein	0.0009	0.0236	0.5
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.027	0.9996	0.9996
Brugia malayi	hypothetical protein	0.0009	0.0236	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Brugia malayi	hypothetical protein	0.0009	0.0236	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Brugia malayi	ORL1-like opioid receptor	0.0009	0.0236	0.5
Loa Loa (eye worm)	hypothetical protein	0.0156	0.5724	1
Brugia malayi	Serotonin receptor	0.0009	0.0236	0.5
Brugia malayi	putative neuropeptide receptor NPR1	0.0009	0.0236	0.5
Onchocerca volvulus		0.0009	0.0236	0.5
Brugia malayi	follicle stimulating hormone receptor	0.0009	0.0236	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0156	0.5724	0.5621
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.027	1	1
Entamoeba histolytica	protein kinase, putative	0.027	1	1
Brugia malayi	neuropeptide F receptor	0.0009	0.0236	0.5
Leishmania major	protein kinase, putative	0.0002	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 31 %	Inhibitory activity against Dopamine receptor D2 of rat limbic tissue at 1 uM	ChEMBL.	10602693
Ki (binding)	= 4.3 nM	Inhibitory activity against rat cortical 5-hydroxytryptamine 2 receptor	ChEMBL.	10602693
Ki (functional)	= 10 nM	Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor	ChEMBL.	10602693

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: CHEMBL3084600

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1821172