TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.463 | Formula: C17H23N5S
H donors: 0 H acceptors: 3 LogP: 2.89 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C1CCN(CC1)C1CCN(CC1)c1nnc(s1)c1ccccn1
InChi: 1S/C17H23N5S/c1-4-10-21(11-5-1)14-7-12-22(13-8-14)17-20-19-16(23-17)15-6-2-3-9-18-15/h2-3,6,9,14H,1,4-5,7-8,10-13H2
InChiKey: NATSPRZIXNJQOL-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 H3	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
Schistosoma mansoni	hypothetical protein	0.0488	0.0284	0.2693
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0666	0.04	0.4652
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0488	0.0284	0.017
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0231	0.0115	0.0333
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0633	0.0379	0.4303
Giardia lamblia	GTOR	0.1166	0.0727	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1166	0.0727	0.2096
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0729	0.0441	0.6066
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0177	0.008	0.108
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1157	0.0721	0.1991
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1154	0.0719	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.1157	0.0721	0.2078
Onchocerca volvulus		0.0231	0.0115	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1146	0.0714	0.979
Echinococcus multilocularis	Zinc finger, PHD finger	0.0283	0.015	0.0035
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1166	0.0727	1
Loa Loa (eye worm)	hypothetical protein	0.0231	0.0115	0.1588
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1145	0.0713	0.9774
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0283	0.015	0.2061
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0647	0.0388	0.4353
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1166	0.0727	0.2096
Leishmania major	hypothetical protein, unknown function	0.0231	0.0115	0.0319
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0283	0.015	0.0569
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0283	0.015	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1157	0.0721	0.9899
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1157	0.0721	0.9899
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1157	0.0721	0.9916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0658	0.0395	0.4568
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1166	0.0727	0.0619
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0647	0.0388	0.5233
Loa Loa (eye worm)	phosphatidylinositol 3	0.0118	0.0042	0.0573
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0231	0.0115	0.1559
Brugia malayi	FAT domain containing protein	0.0488	0.0284	0.3832
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0668	0.0401	0.4677
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1187	0.0741	0.2135
Loa Loa (eye worm)	hypothetical protein	0.0719	0.0435	0.5981
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0647	0.0388	0.0275
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1166	0.0727	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1166	0.0727	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0231	0.0115	0.1588
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0416	0.0237	0.1981
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0349	0.0193	0.1263
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0246	0.0125	0.0361
Echinococcus multilocularis	serine protein kinase ATM	0.0662	0.0397	0.0285
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1135	0.0707	0.9725
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0662	0.0397	0.5467
Loa Loa (eye worm)	phosphatidylinositol 3	0.0744	0.0451	0.6208
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0118	0.0042	0.012
Brugia malayi	Cytochrome P450 family protein	0.0115	0.004	0.0533
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0633	0.0379	0.4303
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1166	0.0727	0.0619
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0054	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1147	0.0715	0.9799
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1146	0.0714	0.9824
Loa Loa (eye worm)	phosphatidylinositol 3	0.0231	0.0115	0.1588
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1187	0.0741	0.0632
Leishmania major	phosphatidylinositol 4-kinase, putative	0.0231	0.0115	0.0319
Trichomonas vaginalis	conserved hypothetical protein	0.0416	0.0237	0.1981
Trichomonas vaginalis	conserved hypothetical protein	0.0488	0.0284	0.2753
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0384	0.0216	0.1637
Entamoeba histolytica	hypothetical protein	0.0662	0.0397	0.4611
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0533	0.0313	0.3228
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0283	0.015	0.2061
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0283	0.015	0.0035
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0647	0.0388	0.4451
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1157	0.0721	0.9899
Loa Loa (eye worm)	phosphatidylinositol 3	0.1166	0.0727	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.081	0.0494	0.0383
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0283	0.015	0.0562
Leishmania major	phosphatidylinositol kinase, putative	0.0231	0.0115	0.0319
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0633	0.0379	0.4303
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0231	0.0115	0.1588
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0283	0.015	0.0549
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0647	0.0388	0.1117
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.081	0.0494	0.6057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0678	0.0408	0.4778
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0449	0.0258	0.0145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1145	0.0713	0.9774
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0231	0.0115	0.1559
Leishmania major	hypothetical protein, conserved	0.559	0.362	1
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0283	0.015	0.0562
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0296	0.0158	0.0701
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0231	0.0115	0.0333
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0666	0.04	0.4652
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1187	0.0741	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1135	0.0707	0.9673
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0349	0.0193	0.1263
Trypanosoma cruzi	hypothetical protein, conserved	0.5359	0.3469	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0283	0.015	0.0562
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0283	0.015	0.0414
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.0449	0.5449
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1154	0.0719	0.9874
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1135	0.0707	0.9673
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0449	0.0258	0.3489
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0719	0.0435	0.5289
Entamoeba histolytica	hypothetical protein	0.0568	0.0336	0.3602
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1154	0.0719	0.9874
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0283	0.015	0.0562
Mycobacterium leprae	conserved hypothetical protein	0.0231	0.0115	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0633	0.0379	0.1091
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0633	0.0379	0.4303
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1157	0.0721	0.9899
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1154	0.0719	0.9874
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1187	0.0741	0.2135
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0231	0.0115	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0349	0.0193	0.2601
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0283	0.015	0.0432
Trypanosoma brucei	phosphatidylinositol 3-kinase catalytic subunit, putative	0.0231	0.0115	0.1588
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0662	0.0397	0.451
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0666	0.04	0.4652
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0231	0.0115	0.0333
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1147	0.0715	0.9799
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0283	0.015	0.0562
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1166	0.0727	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0349	0.0193	0.1263
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0647	0.0388	0.0275
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1135	0.0707	0.9673
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0662	0.0397	0.1146
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1166	0.0727	0.9781
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0283	0.015	0.0549
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0283	0.015	0.2022
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0283	0.015	0.0035
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1187	0.0741	0.0632
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0283	0.015	0.0035
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1135	0.0707	0.1953
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0467	0.027	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0431	0.0246	0.339
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0231	0.0115	0.1588
Loa Loa (eye worm)	phosphatidylinositol 3	0.1146	0.0714	0.9824
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0283	0.015	0.0414
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0246	0.0125	0.0346
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1166	0.0727	0.2008
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1146	0.0714	0.1973
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0568	0.0336	0.3602
Loa Loa (eye worm)	hypothetical protein	0.0449	0.0258	0.3555
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0349	0.0193	0.1263
Loa Loa (eye worm)	phosphatidylinositol 3	0.0231	0.0115	0.1588
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1154	0.0719	0.9874
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1166	0.0727	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0488	0.0284	0.017
Loa Loa (eye worm)	hypothetical protein	0.0647	0.0388	0.5332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1154	0.0719	0.9874
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0283	0.015	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.025	0.0128	0.1757
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0633	0.0379	0.1091
Loa Loa (eye worm)	hypothetical protein	0.0488	0.0284	0.3904
Entamoeba histolytica	protein kinase rad3, putative	0.0647	0.0388	0.4451
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0349	0.0193	0.0555
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0085	0.1164
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1166	0.0727	0.2008
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0231	0.0115	0.0333
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0662	0.0397	0.4611
Loa Loa (eye worm)	phosphatidylinositol 3	0.0231	0.0115	0.1588
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0283	0.015	0.0432
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1166	0.0727	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1157	0.0721	0.9899
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0449	0.0258	0.0145
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0658	0.0395	0.4568
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1154	0.0719	0.9874
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0533	0.0313	0.3228
Loa Loa (eye worm)	cytochrome P450 family protein	0.0115	0.004	0.0543
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1145	0.0713	0.9774
Toxoplasma gondii	FATC domain-containing protein	0.0662	0.0397	0.467
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.081	0.0494	0.0383
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1187	0.0741	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1166	0.0727	1
Echinococcus granulosus	serine protein kinase ATM	0.0662	0.0397	0.0285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.024	0.0122	0.01
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0633	0.0379	0.5112
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1145	0.0713	0.9773
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0231	0.0115	0.1559
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0402	0.0228	0.1834
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1145	0.0713	0.9773
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0283	0.015	0.0569
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	1.5347	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0719	0.0435	0.5222
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0431	0.0246	0.071
Onchocerca volvulus		0.0231	0.0115	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0349	0.0193	0.265
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0662	0.0397	0.5366
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0349	0.0193	0.1235
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0349	0.0193	0.1263
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1166	0.0727	0.9815
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1145	0.0713	0.9774
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1145	0.0713	0.9773
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1135	0.0707	0.9673
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1154	0.0719	0.9874

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 30 nM	Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting	ChEMBL.	21186123

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: CHEMBL1641836

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 1467393