TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 370.515 | Formula: C19H26N6S
H donors: 2 H acceptors: 2 LogP: 3.1 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: N#C/N=C(/NCCSc1ccccc1)\NCCCCCn1ccnc1C
InChi: 1S/C19H26N6S/c1-17-21-11-14-25(17)13-7-3-6-10-22-19(24-16-20)23-12-15-26-18-8-4-2-5-9-18/h2,4-5,8-9,11,14H,3,6-7,10,12-13,15H2,1H3,(H2,22,23,24)
InChiKey: PMTLJEUKNBQARC-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

No curated genes were found associated with this compound

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
Brugia malayi	Carboxylesterase family protein	0.1208	1	1
Brugia malayi	hypothetical protein	0.0204	0.1374	0.1374
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0034	0.0034
Mycobacterium ulcerans	carboxylesterase, LipT	0.0204	0.1374	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0034	0.0034
Loa Loa (eye worm)	hypothetical protein	0.1208	1	1
Echinococcus multilocularis	acetylcholinesterase	0.1208	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0204	0.1374	0.5
Onchocerca volvulus		0.0204	0.1374	0.5
Brugia malayi	Carboxylesterase family protein	0.0204	0.1374	0.1374
Echinococcus granulosus	BC026374 protein S09 family	0.0204	0.1374	0.1374
Brugia malayi	Carboxylesterase family protein	0.0204	0.1374	0.1374
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1374	0.1374
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0204	0.1374	0.1374
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1374	0.1374
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0204	0.1374	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0204	0.1374	0.1374
Echinococcus granulosus	para nitrobenzyl esterase	0.0204	0.1374	0.1374
Schistosoma mansoni	gliotactin	0.0204	0.1374	0.1374
Echinococcus granulosus	acetylcholinesterase	0.1208	1	1
Schistosoma mansoni	acetylcholinesterase	0.0204	0.1374	0.1374
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1374	0.1374
Brugia malayi	Carboxylesterase family protein	0.0204	0.1374	0.1374
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1208	1	1
Brugia malayi	Carboxylesterase family protein	0.0204	0.1374	0.1374
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0204	0.1374	0.5
Echinococcus multilocularis	neuroligin	0.0204	0.1374	0.1374
Onchocerca volvulus		0.0204	0.1374	0.5
Onchocerca volvulus		0.0204	0.1374	0.5
Loa Loa (eye worm)	carboxylesterase	0.0204	0.1374	0.1374
Schistosoma mansoni	BC026374 protein (S09 family)	0.0204	0.1374	0.1374
Loa Loa (eye worm)	hypothetical protein	0.1208	1	1
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1374	0.1374
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1374	0.1374
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1374	0.1374
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0204	0.1374	0.1374
Echinococcus granulosus	acetylcholinesterase	0.1208	1	1
Loa Loa (eye worm)	hypothetical protein	0.0204	0.1374	0.1374
Echinococcus multilocularis	carboxylesterase 5A	0.1208	1	1
Loa Loa (eye worm)	carboxylesterase	0.0204	0.1374	0.1374
Echinococcus multilocularis	acetylcholinesterase	0.1208	1	1
Echinococcus granulosus	neuroligin	0.0204	0.1374	0.1374
Loa Loa (eye worm)	carboxylesterase	0.1208	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0034	0.0034
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0204	0.1374	0.1374
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0204	0.1374	0.1374
Onchocerca volvulus		0.0204	0.1374	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0204	0.1374	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0034	0.0034
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0204	0.1374	0.5
Echinococcus granulosus	carboxylesterase 5A	0.1208	1	1
Onchocerca volvulus		0.0204	0.1374	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0204	0.1374	0.1374
Loa Loa (eye worm)	acetylcholinesterase 1	0.1208	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0204	0.1374	0.1374
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0204	0.1374	0.1374

Activities

Activity type	Activity value	Assay description	Source	Reference
Intrinsic activity (functional)	= -0.42	Intrinsic activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 and RGS4 assessed as [35S]GTPgammaS binding at 10 uM after 90 mins by liquid scintillation counting relative to histamine	ChEMBL.	No reference
Intrinsic activity (functional)	= -0.08	Intrinsic activity at human recombinant histamine H2 receptor-Gsalphas fusion protein expressed in Sf9 cells assessed as [35S]GTPgammaS binding at 10 uM after 90 mins by liquid scintillation counting relative to histamine	ChEMBL.	No reference
Intrinsic activity (functional)	= -0.05	Intrinsic activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 assessed as [35S]GTPgammaS binding at 10 uM after 90 mins by liquid scintillation counting relative to histamine	ChEMBL.	No reference
Intrinsic activity (binding)	= 0.03	Intrinsic activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay relative to histamine	ChEMBL.	No reference
pKb (functional)	< 5	Antagonist activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 assessed as inhibition of histamine-induced [gamma33P]GTP hydrolysis preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay	ChEMBL.	No reference
pKb (functional)	< 5	Antagonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 assessed as inhibition of histamine-induced [35S]GTPgammaS binding after 90 mins by liquid scintillation counting	ChEMBL.	No reference
pKb (functional)	< 5	Antagonist activity at human recombinant histamine H2 receptor-Gsalphas fusion protein expressed in Sf9 cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding after 90 mins by liquid scintillation counting	ChEMBL.	No reference
pKb (functional)	< 5	Antagonist activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 and RGS4 assessed as inhibition of histamine-induced [35S]GTPgammaS binding after 90 mins by liquid scintillation counting	ChEMBL.	No reference

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: CHEMBL3220647

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1852585