TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 295.422 | Formula: C19H25N3
H donors: 1 H acceptors: 1 LogP: 3.78 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: N1CCCN(CC1)c1c2CCCCCc2nc2c1cccc2
InChi: 1S/C19H25N3/c1-2-7-15-17(9-3-1)21-18-10-5-4-8-16(18)19(15)22-13-6-11-20-12-14-22/h4-5,8,10,20H,1-3,6-7,9,11-14H2
InChiKey: PDBSCEJULVQRCC-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
Rattus norvegicus	Histamine H3 receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	Histamine H3 receptor	445 aa	384 aa	22.4 %
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	405 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0022	0.0039	0.0032
Brugia malayi	AMP-binding enzyme family protein	0.0022	0.0039	0.0039
Giardia lamblia	Kinase, CMGC MAPK	0.0055	0.0249	0.5
Schistosoma mansoni	hypothetical protein	0.0079	0.0401	0.3562
Mycobacterium ulcerans	haloalkane dehalogenase	0.0944	0.5838	1
Echinococcus granulosus	expressed conserved protein	0.018	0.1034	0.1034
Plasmodium vivax	acyl-CoA synthetase, putative	0.0055	0.0248	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.0229	0.036
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0022	0.0039	0.0039
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0074	0.0365	0.0593
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0293	0.0293
Brugia malayi	TAR-binding protein	0.0062	0.0293	0.0293
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.02	0.02
Schistosoma mansoni	patched 1	0.0082	0.042	0.3728
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0293	0.2603
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.0229	0.036
Schistosoma mansoni	hypothetical protein	0.0079	0.0401	0.3562
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0074	0.0365	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0365	0.0365
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0055	0.0249	0.0249
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0192	0.1107	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0055	0.0249	0.0211
Leishmania major	4-coumarate:coa ligase-like protein	0.0074	0.0365	0.0328
Mycobacterium ulcerans	acyl-CoA synthetase	0.0074	0.0365	0.0563
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0022	0.0039	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0536	0.0536
Echinococcus multilocularis	mitogen activated protein kinase 11	0.1607	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0022	0.0039	0.0039
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0055	0.0249	0.0249
Schistosoma mansoni	hypothetical protein	0.0047	0.02	0.1776
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0082	0.042	0.042
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0022	0.0039	0.0032
Brugia malayi	AMP-binding enzyme family protein	0.0074	0.0365	0.0365
Schistosoma mansoni	hypothetical protein	0.0079	0.0401	0.3562
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0022	0.0039	0.0039
Loa Loa (eye worm)	oxidoreductase	0.0022	0.0039	0.0039
Echinococcus multilocularis	mitogen activated protein kinase 14	0.1607	1	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0074	0.0365	0.0563
Mycobacterium ulcerans	acyl-CoA synthetase	0.0074	0.0365	0.0563
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0022	0.0039	0.0032
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.1607	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0192	0.1107	0.1107
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.0229	0.036
Onchocerca volvulus		0.0074	0.0365	1
Echinococcus multilocularis	potassium voltage gated channel subfamily KQT	0.0103	0.0552	0.0552
Mycobacterium ulcerans	acyl-CoA synthetase	0.0074	0.0365	0.0563
Loa Loa (eye worm)	voltage-gated potassium channel	0.01	0.0533	0.0533
Schistosoma mansoni	hypothetical protein	0.0079	0.0401	0.3562
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.1607	1	1
Onchocerca volvulus		0.0047	0.02	0.4945
Echinococcus multilocularis	protein patched	0.0082	0.042	0.042
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0293	0.0293
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.0229	0.036
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0074	0.0365	0.0563
Echinococcus multilocularis	expressed conserved protein	0.018	0.1034	0.1034
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.0638	0.0638
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0074	0.0365	0.0563
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0055	0.0248	0.0361
Echinococcus multilocularis	Niemann Pick C1 protein	0.0192	0.1107	0.1107
Leishmania major	4-coumarate:coa ligase-like protein	0.0074	0.0365	0.0328
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0293	0.0293
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0293	0.0293
Loa Loa (eye worm)	cytochrome P450 family protein	0.0024	0.0051	0.0051
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0055	0.0248	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0232	0.1359	0.1359
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0022	0.0039	0.0032
Schistosoma mansoni	voltage-gated potassium channel KCNQ	0.0103	0.0552	0.4908
Schistosoma mansoni	acetyl-CoA synthetase	0.0022	0.0039	0.0342
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.0249	0.5528
Echinococcus granulosus	Niemann Pick C1 protein	0.0274	0.1624	0.1624
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.0249	0.5528
Schistosoma mansoni	survival motor neuron protein	0.0047	0.02	0.1776
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0055	0.0249	0.0211
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.042	1
Brugia malayi	Cytochrome P450 family protein	0.0024	0.0051	0.0051
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0055	0.0249	0.0211
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.0249	0.5528
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0248	0.0248
Brugia malayi	CHE-14 protein	0.0082	0.042	0.042
Echinococcus multilocularis	sterol regulatory element binding protein	0.0082	0.042	0.042
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0022	0.0039	0.0032
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.1607	1	1
Brugia malayi	RNA binding protein	0.0062	0.0293	0.0293
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0022	0.0039	0.0032
Schistosoma mansoni	hypothetical protein	0.0033	0.0113	0.1002
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0293	0.2603
Echinococcus granulosus	potassium channel KvQLT family member kqt 1	0.0103	0.0552	0.0552
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0365	0.0365
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0022	0.0039	0.0039
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0055	0.0249	0.0211
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0022	0.0039	0.0032
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.0638	0.0638
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0055	0.0249	0.0211
Echinococcus granulosus	mitogen activated protein kinase 11	0.1607	1	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.042	0.042
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0055	0.0248	0.5
Brugia malayi	MAP kinase sur-1	0.0055	0.0249	0.0249
Mycobacterium tuberculosis	Possible haloalkane dehalogenase DhaA (1-chlorohexane halidohydrolase)	0.0944	0.5838	1
Mycobacterium ulcerans	ion transport protein	0.0075	0.0376	0.0581
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0293	0.0293
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.021	0.021
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0022	0.0039	0.0039
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0074	0.0365	0.0593
Echinococcus granulosus	Protein patched homolog 1	0.0082	0.042	0.042
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0248	0.0248
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0074	0.0365	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0055	0.0249	0.0249
Brugia malayi	Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog	0.0103	0.0552	0.0552
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.1359	0.1359
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0074	0.0365	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.1607	1	1
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0022	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0113	0.0113
Brugia malayi	AMP-binding enzyme family protein	0.0074	0.0365	0.0365
Mycobacterium ulcerans	hypothetical protein	0.0074	0.0365	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0039	0.0039
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.1359	0.1359
Echinococcus granulosus	mitogen activated protein kinase 3	0.0055	0.0249	0.0249
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0293	0.0293
Trichomonas vaginalis	CMGC family protein kinase	0.0055	0.0249	0.5528
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0074	0.0365	0.3055
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0022	0.0039	0.0032
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0293	0.2603
Brugia malayi	Niemann-Pick C1 protein precursor	0.0192	0.1107	0.1107
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.1607	1	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0074	0.0365	0.3055
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.0249	0.2214
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0248	0.0248
Plasmodium falciparum	acyl-CoA synthetase	0.0055	0.0248	1
Brugia malayi	AMP-binding enzyme family protein	0.0022	0.0039	0.0039
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0195	0.1126	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0113	0.0113
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0055	0.0249	1
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0022	0.0039	0.0039
Brugia malayi	AMP-binding enzyme family protein	0.0022	0.0039	0.0039
Leishmania major	4-coumarate:coa ligase-like protein	0.0074	0.0365	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0192	0.1107	0.1107
Brugia malayi	MH2 domain containing protein	0.0117	0.0638	0.0638
Echinococcus granulosus	sterol regulatory element binding protein	0.0082	0.042	0.042
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0039	0.0039
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.1578	0.9821	0.9821
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0248	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0049	0.021	0.021
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0074	0.0365	0.3055
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0022	0.0039	0.0032
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0293	0.2603
Echinococcus multilocularis	protein dispatched 1	0.0094	0.0493	0.0493
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0293	0.2603
Echinococcus multilocularis	Niemann Pick C1 protein	0.0274	0.1624	0.1624
Echinococcus granulosus	mitogen activated protein kinase 14	0.1607	1	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0055	0.0249	0.0211
Brugia malayi	hypothetical protein	0.0232	0.1359	0.1359
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0365	0.0365
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0022	0.0039	0.0032
Echinococcus multilocularis	mitogen activated protein kinase 14	0.1607	1	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0055	0.0249	0.0211
Echinococcus granulosus	mitogen activated protein kinase	0.0055	0.0249	0.0249
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.1607	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0248	0.0248
Brugia malayi	AMP-binding enzyme family protein	0.0074	0.0365	0.0365
Trypanosoma brucei	protein kinase, putative	0.0055	0.0249	0.0211
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.021	0.021
Onchocerca volvulus		0.0029	0.0086	0.1447

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	< -6	Binding affinity towards rat cortical Histamine H3 receptor	ChEMBL.	12798320
Ki (binding)	< -6	Binding affinity towards cloned human H3L receptor	ChEMBL.	12798320
Log Ki (binding)	< 6	Binding affinity towards rat cortical Histamine H3 receptor	ChEMBL.	12798320
Log Ki (binding)	< 6	Binding affinity towards cloned human H3L receptor	ChEMBL.	12798320

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: CHEMBL302278

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 110682