TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 327.421 | Formula: C19H25N3O2
H donors: 1 H acceptors: 1 LogP: 2.49 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(N1CCC(CC1)Oc1ccc(cc1)C1=NNC(=O)C2C1C2)C
InChi: 1S/C19H25N3O2/c1-12(2)22-9-7-15(8-10-22)24-14-5-3-13(4-6-14)18-16-11-17(16)19(23)21-20-18/h3-6,12,15-17H,7-11H2,1-2H3,(H,21,23)
InChiKey: ODCFXBPEVBNSRH-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
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.1067	0.1067
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0127	0.5191	0.5086
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0802	0.0214
Trypanosoma cruzi	polo-like protein kinase, putative	0.0091	0.3598	0.3188
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2252	0.2252
Echinococcus multilocularis	carbonic anhydrase	0.0127	0.5191	0.5191
Echinococcus granulosus	carbonic anhydrase	0.0127	0.5191	0.5191
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0802	0.0802
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.2252	0.2081
Plasmodium falciparum	carbonic anhydrase	0.0127	0.5191	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0091	0.3598	0.3188
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.1067	0.1067
Echinococcus multilocularis	carbonic anhydrase	0.0127	0.5191	0.5191
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.149	0.149
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.149	0.149
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.2252	0.2252
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0127	0.5191	0.4883
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0127	0.5191	0.5086
Brugia malayi	Pre-SET motif family protein	0.0201	0.8516	0.8483
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0127	0.5191	0.5086
Schistosoma mansoni	hypothetical protein	0.0127	0.5191	0.5191
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0091	0.3598	0.3598
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.1067	0.1067
Echinococcus granulosus	carbonic anhydrase	0.0127	0.5191	0.5191
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.3598	0.2509
Echinococcus multilocularis	carbonic anhydrase	0.0127	0.5191	0.5191
Brugia malayi	serine/threonine-protein kinase plk-2	0.0091	0.3598	0.3457
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.2252	0.1756
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.149	0.149
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.3598	0.2509
Loa Loa (eye worm)	hypothetical protein	0.0127	0.5191	0.4883
Brugia malayi	MH2 domain containing protein	0.0115	0.4676	0.4559
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.3598	0.3598
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.3598	0.2509
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.149	0.149
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.2252	0.1756
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0802	0.0802
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0091	0.3598	1
Brugia malayi	hypothetical protein	0.0035	0.1067	0.0871
Brugia malayi	TAR-binding protein	0.0061	0.2252	0.2081
Schistosoma mansoni	carbonic anhydrase-related	0.0127	0.5191	0.5191
Onchocerca volvulus		0.0229	0.976	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.5191	0.4883
Echinococcus granulosus	tar DNA binding protein	0.0061	0.2252	0.2252
Schistosoma mansoni	kinase	0.0046	0.1588	0.1588
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0802	0.0802
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0802	0.0802
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.149	0.1303
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2252	0.2252
Brugia malayi	RNA binding protein	0.0061	0.2252	0.2081
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0802	0.0438
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0127	0.5191	0.5086
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.149	0.149
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.3598	0.2509
Loa Loa (eye worm)	RNA binding protein	0.0061	0.2252	0.1756
Echinococcus granulosus	carbonic anhydrase	0.0127	0.5191	0.5191
Giardia lamblia	Kinase, PLK	0.0091	0.3598	0.5
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0091	0.3598	0.3598
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0201	0.8516	0.8421
Schistosoma mansoni	carbonic anhydrase-related	0.0127	0.5191	0.5191
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.149	0.149
Trypanosoma brucei	polo-like protein kinase	0.0091	0.3598	0.3188
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2252	0.2252
Loa Loa (eye worm)	hypothetical protein	0.0127	0.5191	0.4883
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.3598	0.2509
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.4676	0.4336
Schistosoma mansoni	hypothetical protein	0.0035	0.1067	0.1067
Toxoplasma gondii	hypothetical protein	0.0127	0.5191	1
Trichomonas vaginalis	set domain proteins, putative	0.0229	0.976	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0755	0.0755
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0091	0.3598	0.3188
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0091	0.3598	0.3121
Brugia malayi	hypothetical protein	0.0024	0.0601	0.0395
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0802	0.0802
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0127	0.5191	0.5086
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.4676	0.4336
Brugia malayi	Pre-SET motif family protein	0.0029	0.0802	0.06
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2252	0.2252
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0091	0.3598	0.3188
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.149	0.149
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.149	0.0945
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.3598	0.2509
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0802	0.0802
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.2252	0.2252
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.3598	0.2509
Plasmodium vivax	SET domain protein, putative	0.0029	0.0802	1
Schistosoma mansoni	carbonic anhydrase-related	0.0127	0.5191	0.5191
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0802	0.0802
Schistosoma mansoni	carbonic anhydrase	0.0127	0.5191	0.5191

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (ADMET)		Inhibition of CYP1A2 (unknown origin)	ChEMBL.	24513042
Inhibition (ADMET)		Inhibition of CYP2C9 (unknown origin)	ChEMBL.	24513042
Inhibition (ADMET)		Inhibition of CYP2D6 (unknown origin)	ChEMBL.	24513042
Inhibition (ADMET)		Inhibition of CYP2C19 (unknown origin)	ChEMBL.	24513042
Inhibition (ADMET)		Inhibition of CYP3A4 (unknown origin)	ChEMBL.	24513042
Ki (binding)	= 9.1 nM	Displacement of [3H]NAMH from human histamine H3 receptor transfected in CHO cells	ChEMBL.	24513042
Ki (binding)	= 51 nM	Displacement of [3H]NAMH from rat histamine H3 receptor transfected in CHO cells	ChEMBL.	24513042

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: CHEMBL3121090

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1831651