TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 535.103 | Formula: C28H31ClN6OS
H donors: 1 H acceptors: 2 LogP: 6.85 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1ccc(cc1)/N=N/c1ccccc1)NCCCCN1CCN(CC1)c1nsc2c1cccc2.Cl
InChi: 1S/C28H30N6OS.ClH/c35-28(22-12-14-24(15-13-22)31-30-23-8-2-1-3-9-23)29-16-6-7-17-33-18-20-34(21-19-33)27-25-10-4-5-11-26(25)36-32-27;/h1-5,8-15H,6-7,16-21H2,(H,29,35);1H/b31-30+;
InChiKey: VVQXEXJBCQKOJF-FJISBNMDSA-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
Rattus norvegicus	Dopamine D2 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Serotonin 2 (5-HT2) receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Schistosoma japonicum	Octopamine receptor, 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
Echinococcus multilocularis	serotonin receptor	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
Echinococcus multilocularis	serotonin 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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Serotonin 1a (5-HT1a) receptor	422 aa	339 aa	23.0 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Serotonin 1a (5-HT1a) receptor	422 aa	448 aa	29.7 %
Echinococcus granulosus	biogenic amine 5HT receptor	Dopamine D2 receptor	444 aa	429 aa	31.7 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	407 aa	23.3 %
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	Serotonin 1a (5-HT1a) receptor	422 aa	350 aa	20.6 %
Echinococcus multilocularis	neuropeptides capa receptor	Serotonin 1a (5-HT1a) receptor	422 aa	430 aa	20.0 %
Schistosoma japonicum	Octopamine receptor 1, putative	Serotonin 1a (5-HT1a) receptor	422 aa	424 aa	24.3 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	433 aa	22.4 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	390 aa	33.6 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Dopamine D2 receptor	444 aa	474 aa	23.4 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	426 aa	29.6 %
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	23.4 %
Schistosoma mansoni	biogenic amine (dopamine) receptor	Dopamine D2 receptor	444 aa	494 aa	26.3 %
Loa Loa (eye worm)	hypothetical protein	Serotonin 1a (5-HT1a) receptor	422 aa	388 aa	26.5 %
Schistosoma mansoni	amine GPCR	Serotonin 1a (5-HT1a) receptor	422 aa	440 aa	31.6 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Serotonin 1a (5-HT1a) receptor	422 aa	477 aa	24.3 %
Echinococcus multilocularis	serotonin receptor	Dopamine D2 receptor	444 aa	428 aa	31.3 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Serotonin 1a (5-HT1a) receptor	422 aa	444 aa	29.3 %
Schistosoma japonicum	Octopamine receptor, putative	Dopamine D2 receptor	444 aa	456 aa	29.4 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	23.6 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Serotonin 1a (5-HT1a) receptor	422 aa	452 aa	21.0 %
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 multilocularis	orexin receptor type 2	Serotonin 1a (5-HT1a) receptor	422 aa	369 aa	22.2 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Serotonin 1a (5-HT1a) receptor	422 aa	410 aa	27.8 %
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	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Serotonin 1a (5-HT1a) receptor	422 aa	392 aa	20.7 %
Schistosoma mansoni	biogenic amine receptor	Dopamine D2 receptor	444 aa	452 aa	30.1 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Serotonin 1a (5-HT1a) receptor	422 aa	417 aa	21.1 %
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	Dopamine D2 receptor	444 aa	487 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0751	0.0781
Plasmodium falciparum	importin beta, putative	0.0032	0.0255	1
Echinococcus multilocularis	geminin	0.035	1	1
Echinococcus multilocularis	GPCR, family 2	0.0048	0.0772	0.0772
Brugia malayi	latrophilin 2 splice variant baaae	0.0105	0.2493	0.3203
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0715	0.0918
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0037	0.0428	0.0428
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0278	0.7783	0.81
Brugia malayi	hypothetical protein	0.0158	0.4115	0.5286
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0278	0.7783	1
Plasmodium vivax	importin-beta 2, putative	0.0032	0.0255	1
Echinococcus multilocularis	transfer RNA-Lys	0.0035	0.0353	0.0353
Toxoplasma gondii	HEAT repeat-containing protein	0.0032	0.0255	0.0328
Brugia malayi	Importin beta-1 subunit	0.0032	0.0255	0.0328
Entamoeba histolytica	hypothetical protein	0.0076	0.1603	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0772	0.0772
Entamoeba histolytica	hypothetical protein	0.0076	0.1603	1
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0751	0.0751
Schistosoma mansoni	hypothetical protein	0.0048	0.0772	0.0772
Echinococcus granulosus	mitogen activated protein kinase	0.0278	0.7783	0.7783
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4115	0.4282
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0255	0.0266
Brugia malayi	hypothetical protein	0.0229	0.6281	0.807
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0337	0.9609	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0278	0.7783	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0159	0.4137	0.4137
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0037	0.0428	0.055
Loa Loa (eye worm)	hypothetical protein	0.0229	0.6281	0.6536
Schistosoma mansoni	single-minded	0.0047	0.0727	0.0727
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0037	0.0428	0.055
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0716	0.0716
Trichomonas vaginalis	importin beta-1, putative	0.0026	0.0072	0.0093
Schistosoma mansoni	hypothetical protein	0.0337	0.9609	0.9609
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0716	0.0745
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0048	0.0772	0.0803
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2493	0.2594
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.2819	0.2933
Trichomonas vaginalis	CMGC family protein kinase	0.0278	0.7783	1
Echinococcus granulosus	GPCR family 2	0.0048	0.0772	0.0772
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0037	0.0428	0.0428
Trichomonas vaginalis	CMGC family protein kinase	0.0278	0.7783	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0278	0.7783	0.7783
Trypanosoma brucei	protein kinase, putative	0.0278	0.7783	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0278	0.7783	1
Brugia malayi	MAP kinase sur-1	0.0278	0.7783	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.4137	0.4305
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0428	0.0445
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0255	0.0328
Schistosoma mansoni	hypothetical protein	0.035	1	1
Entamoeba histolytica	hypothetical protein	0.0026	0.0072	0.0452
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0428	0.055
Echinococcus multilocularis	ubiquitin specific protease 41	0.0037	0.0428	0.0428
Brugia malayi	hypoxia-induced factor 1	0.0146	0.3741	0.4806
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0037	0.0428	0.0428
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0255	0.0328
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0278	0.7783	1
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0037	0.0428	0.0428
Brugia malayi	bHLH-PAS transcription factor	0.0035	0.0353	0.0454
Echinococcus granulosus	biogenic amine 5HT receptor	0.0159	0.4137	0.4137
Schistosoma mansoni	importin beta-1	0.0032	0.0255	0.0255
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.6281	0.6281
Schistosoma mansoni	hypothetical protein	0.0076	0.1603	0.1603
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0048	0.0772	0.0772
Brugia malayi	hypothetical protein	0.0076	0.1603	0.206
Brugia malayi	Cytochrome P450 family protein	0.0029	0.0167	0.0214
Leishmania major	importin beta-1 subunit, putative	0.0026	0.0072	0.0093
Loa Loa (eye worm)	cytochrome P450 family protein	0.0029	0.0167	0.0173
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0037	0.0428	0.2669
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0037	0.0428	0.0428
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.6281	0.6281
Echinococcus granulosus	ubiquitin specific protease 41	0.0037	0.0428	0.0428
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0037	0.0428	0.055
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0278	0.7783	1
Schistosoma mansoni	hypothetical protein	0.0047	0.0715	0.0715
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0048	0.0772	0.0772
Echinococcus granulosus	tumor protein p63	0.0327	0.928	0.928
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0772	0.0803
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.1603	0.1603
Loa Loa (eye worm)	hypothetical protein	0.0159	0.4137	0.4305
Onchocerca volvulus		0.0048	0.0751	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0026	0.0072	0.0093
Trichomonas vaginalis	CMGC family protein kinase	0.0278	0.7783	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0772	0.0772
Echinococcus granulosus	single minded 2	0.0035	0.0353	0.0353
Echinococcus multilocularis	mitogen activated protein kinase	0.0278	0.7783	0.7783
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0037	0.0428	0.055
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0153	0.3976	0.5108
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0037	0.0428	0.0428
Brugia malayi	MH2 domain containing protein	0.0115	0.2819	0.3622
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0278	0.7783	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0278	0.7783	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0716	0.0716
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0048	0.0772	0.0772
Schistosoma mansoni	serine/threonine protein kinase	0.0278	0.7783	0.7783
Trichomonas vaginalis	CMGC family protein kinase	0.0278	0.7783	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.0047	0.0727	0.0727
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0072	0.0093
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.1603	0.1603
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0146	0.3741	0.3893
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0716	0.0716
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0127	0.3178	0.4083
Schistosoma mansoni	hypothetical protein	0.035	1	1
Entamoeba histolytica	hypothetical protein	0.0076	0.1603	1
Echinococcus multilocularis	snurportin 1	0.0337	0.9609	0.9609
Echinococcus granulosus	mitogen activated protein kinase 3	0.0278	0.7783	0.7783
Schistosoma mansoni	hypothetical protein	0.0105	0.2493	0.2493
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.2819	0.2933
Brugia malayi	RNA, U transporter 1	0.009	0.2038	0.2618
Brugia malayi	PAS domain containing protein	0.0047	0.0727	0.0934
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0037	0.0428	0.055
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0716	0.0716
Echinococcus multilocularis	serotonin receptor	0.0159	0.4137	0.4137
Echinococcus multilocularis	serotonin receptor	0.0159	0.4137	0.4137
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0255	0.0255
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0048	0.0772	0.0991
Entamoeba histolytica	hypothetical protein	0.0076	0.1603	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0716	0.0716
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0037	0.0428	0.055
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0072	0.0093
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0037	0.0428	0.055
Brugia malayi	Latrophilin receptor protein 2	0.0048	0.0772	0.0991
Mycobacterium ulcerans	putative regulatory protein	0.0035	0.0353	0.5
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0037	0.0428	0.055
Loa Loa (eye worm)	STAT protein	0.0127	0.3178	0.3307
Echinococcus multilocularis	tumor protein p63	0.0327	0.928	0.928
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0716	0.0716
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0278	0.7783	1
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0255	0.0255
Echinococcus granulosus	snurportin 1	0.0337	0.9609	0.9609
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0153	0.3976	0.5108
Giardia lamblia	Kinase, CMGC MAPK	0.0278	0.7783	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0716	0.092
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0716	0.0716
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.1603	0.1603
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0153	0.3976	0.4137
Schistosoma mansoni	hypothetical protein	0.0048	0.0772	0.0772
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0715	0.0715
Onchocerca volvulus		0.0047	0.0715	0.909
Loa Loa (eye worm)	hypothetical protein	0.0153	0.3976	0.4137
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0048	0.0772	0.0772

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 25 mg kg-1	In vivo effective dose required to antagonize the apomorphine induced climbing response in mice administered intraperitoneally.	ChEMBL.	8676355
IC50 (binding)	= 26 nM	In vitro inhibitory activity against [3H]-ketanserin binding to 5-hydroxytryptamine 2 receptor	ChEMBL.	8676355
IC50 (binding)	= 230 nM	In vitro inhibitory activity against [3H]-raclopride binding to dopamine receptor D2	ChEMBL.	8676355
IC50 (binding)	= 540 nM	In vitro inhibitory activity against [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor	ChEMBL.	8676355

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: CHEMBL542309

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 1035520