TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 432.584 | Formula: C24H28N6S
H donors: 3 H acceptors: 2 LogP: 4.19 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: N#C/N=C(\NCCC(c1ccccc1)c1ccccc1)/NCCSCc1nc[nH]c1C
InChi: 1S/C24H28N6S/c1-19-23(30-18-29-19)16-31-15-14-27-24(28-17-25)26-13-12-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,18,22H,12-16H2,1H3,(H,29,30)(H2,26,27,28)
InChiKey: PONRMGFNMBCHOU-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)	CXXC zinc finger family protein	0.0029	0.4331	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.042	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.042	0.5
Echinococcus granulosus	cpg binding protein	0.003	0.4619	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.042	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.3713	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0754
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.3713	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.1265	0.1796
Schistosoma mansoni	hypothetical protein	0.0011	0.1265	0.1265
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.042	0.5
Brugia malayi	hypothetical protein	0.0025	0.3713	0.8239
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.042	0.5
Schistosoma mansoni	cpg binding protein	0.0029	0.4331	0.4331
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.042	0.5
Schistosoma mansoni	cpg binding protein	0.003	0.4619	0.4619
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0754
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0531	0.0531
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.042	0.5
Brugia malayi	hypothetical protein	0.0016	0.214	0.376
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3713	0.8229
Echinococcus multilocularis	cpg binding protein	0.003	0.4619	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.3713	0.5
Schistosoma mansoni	cpg binding protein	0.003	0.4619	0.4619
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.042	0.5
Trichomonas vaginalis	helicase, putative	0.0006	0.042	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.042	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.3713	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.042	0.5
Onchocerca volvulus		0.0029	0.4331	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.042	0.5
Leishmania major	hypothetical protein, conserved	0.0025	0.3713	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.3713	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.042	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.3713	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.8854	1
Brugia malayi	CXXC zinc finger family protein	0.0029	0.4331	1
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.042	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.042	0.5
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.1265	0.1796

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 5	Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay	ChEMBL.	19791743
pKb (functional)		Antagonist activity at human histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase assay	ChEMBL.	19791743
pKb (functional)		Agonist activity at human histamine H3 receptor expressed in Sf9 cells coexpressing Gialpha-2-Gbeta-1-gamma-2 and RGS4 proteins protein by steady-state GTPase assay	ChEMBL.	19791743
pKb (functional)	= 5.8	Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpressing GsalphaS protein by steady-state GTPase assay	ChEMBL.	19791743

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: CHEMBL1078357

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 1103324