TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.277 | Formula: C17H19BrN6
H donors: 2 H acceptors: 2 LogP: 2.94 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)c1nc(N)nc2c1cc([nH]2)c1ccc(cc1)Br
InChi: 1S/C17H19BrN6/c1-23-6-8-24(9-7-23)16-13-10-14(11-2-4-12(18)5-3-11)20-15(13)21-17(19)22-16/h2-5,10H,6-9H2,1H3,(H3,19,20,21,22)
InChiKey: DSBUVAUEIHFCMH-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
Homo sapiens	histamine receptor H4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0044	0.0094
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0029	0.3119
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0042	0.0066	0.0159
Plasmodium falciparum	epoxide hydrolase 1	0.0042	0.0066	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0066	0.0159
Trypanosoma cruzi	hydrolase-like protein, putative	0.0042	0.0066	0.0159
Echinococcus multilocularis	abhydrolase domain containing protein 3	0.0042	0.0066	0.0159
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0066	0.0159
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0042	0.0066	0.0159
Trypanosoma brucei	lipase domain protein, putative	0.1217	0.3386	1
Mycobacterium tuberculosis	Possible haloalkane dehalogenase	0.0054	0.0098	0.0033
Schistosoma mansoni	hydrolase	0.0042	0.0066	1
Trypanosoma cruzi	hydrolase, alpha/beta fold family, putative	0.0042	0.0066	0.0159
Plasmodium vivax	SET domain protein, putative	0.0034	0.0044	0.5941
Echinococcus multilocularis	abhydrolase domain containing protein 11	0.0042	0.0066	0.0159
Plasmodium falciparum	alpha/beta hydrolase, putative	0.0042	0.0066	1
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0042	0.0066	0.0195
Echinococcus granulosus	abhydrolase domain containing protein	0.0042	0.0066	0.0159
Brugia malayi	Lipase family protein	0.0023	0.0012	0.0037
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0044	0.0094
Echinococcus multilocularis	abhydrolase domain containing protein 16A	0.0042	0.0066	0.0159
Brugia malayi	hypothetical protein	0.0029	0.0029	0.0086
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0066	1
Brugia malayi	Lipase family protein	0.1217	0.3386	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.0041	0.0084
Trichomonas vaginalis	set domain proteins, putative	0.0273	0.0718	0.2093
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0029	0.005
Brugia malayi	alpha/beta hydrolase	0.0042	0.0066	0.0195
Mycobacterium tuberculosis	Probable oxidoreductase	0.0054	0.0098	0.0033
Leishmania major	hydrolase-like protein,esterase-like protein	0.0042	0.0066	0.0159
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0044	0.5941
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0042	0.0066	0.0159
Trypanosoma brucei	lipase domain protein, putative	0.1217	0.3386	1
Echinococcus multilocularis	abhydrolase domain containing protein	0.0042	0.0066	0.0159
Toxoplasma gondii	alpha/beta hydrolase, putative	0.0042	0.0066	1
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0066	1
Onchocerca volvulus		0.1217	0.3386	1
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.1217	0.3386	1
Onchocerca volvulus	Lipase homolog	0.0042	0.0066	0.0159
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0042	0.0066	0.0159
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0029	0.005
Leishmania major	hypothetical protein, conserved	0.0029	0.0029	0.005
Leishmania major	serine peptidase, putative,serine peptidase, Clan SC, Family S9D	0.0042	0.0066	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0066	0.0159
Mycobacterium leprae	Probable homoserine o-acetyltransferase MetA	0.0042	0.0066	0.5
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0042	0.0066	0.0159
Trypanosoma cruzi	hypothetical protein, conserved	0.1217	0.3386	1
Trypanosoma cruzi	hydrolase-like protein	0.0042	0.0066	0.0159
Echinococcus granulosus	abhydrolase domain containing protein 11	0.0042	0.0066	0.0159
Loa Loa (eye worm)	lipase	0.1217	0.3386	1
Plasmodium falciparum	acid cluster protein 33 homologue, putative	0.0042	0.0066	1
Leishmania major	hydrolase-like protein,esterase-like protein	0.0042	0.0066	0.0159
Leishmania major	hypothetical protein, conserved	0.0042	0.0066	0.0159
Echinococcus multilocularis	lysosomal acid lipase:cholesteryl ester	0.0042	0.0066	0.0159
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0044	0.0094
Echinococcus multilocularis	abhydrolase domain containing 3	0.0042	0.0066	0.0159
Mycobacterium leprae	Probable exported protease	0.0042	0.0066	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0029	0.005
Mycobacterium leprae	Possible short-chain dehydrogenase EphD	0.0042	0.0066	0.5
Mycobacterium leprae	Probable exported protease	0.0042	0.0066	0.5
Brugia malayi	Alpha/beta hydrolase	0.0042	0.0066	0.0195
Mycobacterium leprae	POSSIBLE SECRETED PROTEASE	0.0042	0.0066	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0029	0.005
Mycobacterium tuberculosis	Probable haloalkane dehalogenase	0.0054	0.0098	0.0033
Echinococcus granulosus	lysosomal acid lipase:cholesteryl ester	0.0042	0.0066	0.0159
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0042	0.0066	0.0195
Brugia malayi	Lipase family protein	0.0023	0.0012	0.0037
Leishmania major	hydrolase, alpha/beta fold family, putative	0.0042	0.0066	0.0159
Leishmania major	hydrolase-like protein	0.0042	0.0066	0.0159
Schistosoma mansoni	family S33 non-peptidase homologue (S33 family)	0.0042	0.0066	1
Onchocerca volvulus	Lipase homolog	0.0042	0.0066	0.0159
Trypanosoma brucei	hydrolase, alpha/beta fold family, putative	0.0042	0.0066	0.0159
Echinococcus multilocularis	lysosomal acid lipase:cholesteryl ester	0.0042	0.0066	0.0159
Leishmania major	hydrolase, alpha/beta fold family-like protein	0.0042	0.0066	0.0159
Leishmania major	hypothetical protein, conserved	0.0042	0.0066	0.0159
Trichomonas vaginalis	hydrolase, putative	0.0042	0.0066	0.0159
Toxoplasma gondii	homoserine O-acetyltransferase, putative	0.0042	0.0066	1
Brugia malayi	Hypothetical 54.7 kDa protein F37A4.1 in chromosome III	0.0042	0.0066	0.0195
Loa Loa (eye worm)	ab-hydrolase associated lipase region family protein	0.0042	0.0066	0.0159
Trypanosoma brucei	hydrolase, alpha/beta fold family, putative	0.0042	0.0066	0.0159
Plasmodium vivax	alpha/beta hydrolase, putative	0.0042	0.0066	1
Mycobacterium tuberculosis	Conserved protein	0.0054	0.0098	0.0033
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0042	0.0066	0.0159
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.0029	0.3119
Trypanosoma cruzi	hypothetical protein, conserved	0.1217	0.3386	1
Giardia lamblia	ENC6 protein	0.0042	0.0066	1
Trichomonas vaginalis	lipase containing protein, putative	0.1217	0.3386	1
Trypanosoma cruzi	hydrolase-like protein, putative	0.0042	0.0066	0.0159
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.0029	0.3119
Onchocerca volvulus		0.0034	0.0044	0.0094
Entamoeba histolytica	alpha/beta hydrolase domain protein, putative	0.0042	0.0066	1
Brugia malayi	Lipase family protein	0.0023	0.0012	0.0037
Mycobacterium tuberculosis	4,9-DHSA hydrolase	0.3517	0.9881	1
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0066	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.024	0.0625	0.1815
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0044	0.5941
Onchocerca volvulus		0.0273	0.0718	0.2093
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0044	0.5941
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0044	0.5941
Entamoeba histolytica	hypothetical protein	0.0042	0.0066	1
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.1217	0.3386	1
Brugia malayi	Pre-SET motif family protein	0.024	0.0625	0.1845
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0042	0.0066	0.0159
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0044	0.5941
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0066	0.0159
Brugia malayi	Pre-SET motif family protein	0.0034	0.0044	0.0131
Brugia malayi	Lipase family protein	0.0023	0.0012	0.0037
Onchocerca volvulus	Epoxide hydrolase 1 homolog	0.0042	0.0066	0.0159
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0044	0.0094
Echinococcus granulosus	abhydrolase domain containing protein 3	0.0042	0.0066	0.0159
Mycobacterium leprae	POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE)	0.0042	0.0066	0.5
Leishmania major	hypothetical protein, conserved	0.1217	0.3386	1
Entamoeba histolytica	alpha/beta hydrolase fold protein, putative	0.0042	0.0066	1
Loa Loa (eye worm)	hydrolase	0.0042	0.0066	0.0159
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0066	0.0159
Trichomonas vaginalis	lipase containing protein, putative	0.1217	0.3386	1
Brugia malayi	UPF0017 protein CG3488	0.0042	0.0066	0.0195
Loa Loa (eye worm)	abhydrolase domain-containing protein 2	0.0042	0.0066	0.0159
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0029	0.3119

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8.99 uM	Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma	ChEMBL.	23218604

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: CHEMBL2314495

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 1740053