TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.268 | Formula: C15H22Cl2N4
H donors: 2 H acceptors: 1 LogP: 4.9 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCC(N/C=N/c1ccc(cc1)c1nc[nH]c1)(C)C.Cl.Cl
InChi: 1S/C15H20N4.2ClH/c1-4-15(2,3)19-11-17-13-7-5-12(6-8-13)14-9-16-10-18-14;;/h5-11H,4H2,1-3H3,(H,16,18)(H,17,19);2*1H
InChiKey: NWOHRAZHGYEMHK-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
Cavia porcellus	Histamine H2 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Histamine H2 receptor	359 aa	393 aa	20.1 %
Echinococcus multilocularis	allatostatin A receptor	Histamine H2 receptor	359 aa	351 aa	25.4 %
Echinococcus granulosus	orexin receptor type 2	Histamine H2 receptor	359 aa	296 aa	22.6 %
Schistosoma mansoni	neuropeptide F-like receptor	Histamine H2 receptor	359 aa	302 aa	21.5 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Histamine H2 receptor	359 aa	310 aa	25.2 %
Onchocerca volvulus		Histamine H2 receptor	359 aa	319 aa	26.0 %
Onchocerca volvulus		Histamine H2 receptor	359 aa	311 aa	22.2 %
Loa Loa (eye worm)	neuropeptide F receptor	Histamine H2 receptor	359 aa	289 aa	23.5 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Histamine H2 receptor	359 aa	348 aa	32.5 %
Onchocerca volvulus		Histamine H2 receptor	359 aa	289 aa	26.0 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Histamine H2 receptor	359 aa	318 aa	24.8 %
Schistosoma japonicum	Rhodopsin, putative	Histamine H2 receptor	359 aa	319 aa	20.1 %
Onchocerca volvulus		Histamine H2 receptor	359 aa	303 aa	23.4 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Histamine H2 receptor	359 aa	305 aa	24.3 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Histamine H2 receptor	359 aa	319 aa	25.1 %
Schistosoma mansoni	adenoreceptor	Histamine H2 receptor	359 aa	309 aa	27.2 %
Onchocerca volvulus		Histamine H2 receptor	359 aa	325 aa	24.3 %
Onchocerca volvulus	Cyclin-dependent kinase 20 homolog	Histamine H2 receptor	359 aa	362 aa	21.8 %
Brugia malayi	GnHR receptor homolog	Histamine H2 receptor	359 aa	295 aa	21.4 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Histamine H2 receptor	359 aa	291 aa	20.6 %
Loa Loa (eye worm)	hypothetical protein	Histamine H2 receptor	359 aa	296 aa	27.4 %
Brugia malayi	hypothetical protein	Histamine H2 receptor	359 aa	292 aa	20.9 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Histamine H2 receptor	359 aa	325 aa	24.0 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Histamine H2 receptor	359 aa	353 aa	32.9 %
Loa Loa (eye worm)	hypothetical protein	Histamine H2 receptor	359 aa	311 aa	23.8 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Histamine H2 receptor	359 aa	301 aa	28.6 %
Echinococcus multilocularis	orexin receptor type 2	Histamine H2 receptor	359 aa	293 aa	23.2 %
Onchocerca volvulus		Histamine H2 receptor	359 aa	330 aa	32.1 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Histamine H2 receptor	359 aa	370 aa	20.3 %
Onchocerca volvulus		Histamine H2 receptor	359 aa	342 aa	21.6 %
Onchocerca volvulus		Histamine H2 receptor	359 aa	296 aa	22.3 %
Echinococcus granulosus	allatostatin A receptor	Histamine H2 receptor	359 aa	328 aa	25.0 %
Onchocerca volvulus		Histamine H2 receptor	359 aa	291 aa	18.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0139	0.0905	0.0492
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0139	0.0905	0.0492
Schistosoma mansoni	adenoreceptor	0.0139	0.0905	0.0492
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0139	0.0905	0.0492
Echinococcus granulosus	serotonin transporter	0.0912	0.7234	1
Schistosoma mansoni	neuropeptide f receptor 76f	0.0139	0.0905	0.0492
Schistosoma mansoni	growth hormone secretagogue receptor	0.0139	0.0905	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1033	0.0202
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0155	0.1033	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1033	0.0202
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0139	0.0905	0.0492
Schistosoma mansoni	sodium/chloride dependent transporter	0.0155	0.1033	0.0684
Onchocerca volvulus		0.0155	0.1033	0.0202
Schistosoma mansoni	amine GPCR	0.0339	0.2542	0.2951
Loa Loa (eye worm)	serotonin transporter b	0.0912	0.7234	1
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0155	0.1033	0.0684
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0155	0.1033	0.0202
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0155	0.1033	0.5
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0155	0.1033	0.5
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0155	0.1033	0.0202
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0139	0.0905	0.0492
Schistosoma mansoni	opsin-like receptor	0.0139	0.0905	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0912	0.7234	1
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0155	0.1033	0.0202
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0155	0.1033	0.014
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1033	0.0202
Schistosoma mansoni	biogenic amine receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0139	0.0905	0.0492
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0155	0.1033	0.0684
Onchocerca volvulus		0.0155	0.1033	0.0202
Schistosoma mansoni	myosin xvIII	0.0139	0.0905	0.0492
Schistosoma mansoni	neuropeptide receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	amine GPCR	0.0139	0.0905	0.0492
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0912	0.7234	1
Toxoplasma gondii	hypothetical protein	0.0155	0.1033	0.5
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0155	0.1033	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1033	0.0202
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0139	0.0905	0.0492
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0155	0.1033	0.0202
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0155	0.1033	0.5
Onchocerca volvulus		0.0912	0.7234	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0155	0.1033	0.014
Schistosoma mansoni	amine GPCR	0.0139	0.0905	0.0492
Plasmodium vivax	amine transporter, putative	0.0155	0.1033	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0139	0.0905	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0912	0.7234	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0139	0.0905	0.0492
Echinococcus granulosus	sodium and chloride dependent glycine	0.0155	0.1033	0.0202
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0155	0.1033	0.0202
Schistosoma mansoni	neuropeptide receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	histamine h1 receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	hypothetical protein	0.0139	0.0905	0.0492
Schistosoma mansoni	hypothetical protein	0.0139	0.0905	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1033	0.0202
Plasmodium vivax	hypothetical protein, conserved	0.0155	0.1033	0.5
Plasmodium falciparum	amino acid transporter, putative	0.0155	0.1033	0.5
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1033	0.0202
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0155	0.1033	0.0202
Schistosoma mansoni	amine GPCR	0.0139	0.0905	0.0492
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0155	0.1033	0.0684
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0155	0.1033	0.0202
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0155	0.1033	0.0684
Schistosoma mansoni	neuropeptide F-like receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0155	0.1033	0.0684
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	biogenic amine receptor	0.0139	0.0905	0.0492
Echinococcus multilocularis	serotonin transporter	0.0912	0.7234	1
Schistosoma mansoni	hypothetical protein	0.0139	0.0905	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0912	0.7234	1
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0139	0.0905	0.0492
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0139	0.0905	0.0492
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0155	0.1033	0.5
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0139	0.0905	0.0492
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0155	0.1033	0.0684
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0155	0.1033	0.014
Plasmodium falciparum	transporter, putative	0.0155	0.1033	0.5
Schistosoma mansoni	hypothetical protein	0.0139	0.0905	0.0492
Schistosoma mansoni	sodium/chloride dependent transporter	0.0155	0.1033	0.0684
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0139	0.0905	0.0492
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0155	0.1033	0.0202
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0912	0.7234	1
Schistosoma mansoni	opsin-like receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0139	0.0905	0.0492
Toxoplasma gondii	hypothetical protein	0.0155	0.1033	0.5
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	neuropeptide receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	neuropeptide receptor	0.0139	0.0905	0.0492
Trypanosoma brucei	RNA helicase, putative	0.0099	0.0578	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.0912	0.7234	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.0155	0.1033	0.0202
Schistosoma mansoni	sodium/chloride dependent transporter	0.0912	0.7234	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0139	0.0905	0.0492
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0155	0.1033	0.0202
Schistosoma mansoni	biogenic amine receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0139	0.0905	0.0492
Loa Loa (eye worm)	norepinephrine transporter	0.0912	0.7234	1
Schistosoma mansoni	opsin-like receptor	0.0139	0.0905	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0155	0.1033	0.0202
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0155	0.1033	0.0684
Brugia malayi	hypothetical protein	0.0155	0.1033	0.014
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0139	0.0905	0.0492
Schistosoma mansoni	neuropeptide F-like receptor	0.0139	0.0905	0.0492
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0155	0.1033	0.0202
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0155	0.1033	0.014
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0912	0.7234	0.6959
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0139	0.0905	0.0492
Schistosoma mansoni	amine GPCR	0.0139	0.0905	0.0492
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0155	0.1033	0.0684
Onchocerca volvulus		0.0155	0.1033	0.0202

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (functional)	= 8.12	Histamine H2 receptor antagonism on the right atrium of the guinea pig	ChEMBL.	1676425
pA2 (functional)	= 8.12	Histamine H2 receptor antagonism on the right atrium of the guinea pig	ChEMBL.	1676425

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 73142