TDR Targets

Basic information

Technical information

TDR Targets ID: 25643
Name: N-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylami no]ethyl]-N-methylbutane-1,4-diamine
MW: 342.478 | Formula: C20H30N4O
H donors: 1 H acceptors: 1 LogP: 2.58 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: NCCCCN(CCN(c1ccccn1)Cc1ccc(cc1)OC)C
InChi: 1S/C20H30N4O/c1-23(14-6-4-12-21)15-16-24(20-7-3-5-13-22-20)17-18-8-10-19(25-2)11-9-18/h3,5,7-11,13H,4,6,12,14-17,21H2,1-2H3
InChiKey: CCLXLBBRGDWTKH-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

N-[2-[(4-methoxyphenyl)methyl-(2-pyridyl)amino]ethyl]-N-methyl-butane-1,4-diamine
N-[2-[(4-methoxyphenyl)methyl-(2-pyridyl)amino]ethyl]-N-methylbutane-1,4-diamine
N-[2-[(4-methoxyphenyl)methyl-pyridin-2-yl-amino]ethyl]-N-methyl-butane-1,4-diamine
4-aminobutyl-methyl-[2-[p-anisyl(2-pyridyl)amino]ethyl]amine
4-aminobutyl-[2-[(4-methoxybenzyl)-(2-pyridyl)amino]ethyl]-methyl-amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Histamine H1 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
Schistosoma mansoni	biogenic amine (dopamine) receptor	Histamine H1 receptor	488 aa	471 aa	24.8 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Histamine H1 receptor	488 aa	470 aa	26.0 %
Echinococcus multilocularis	serotonin receptor	Histamine H1 receptor	488 aa	450 aa	26.0 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Histamine H1 receptor	488 aa	486 aa	26.5 %
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	Histamine H1 receptor	488 aa	488 aa	26.6 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Histamine H1 receptor	488 aa	482 aa	25.1 %
Schistosoma mansoni	biogenic amine (dopamine) receptor	Histamine H1 receptor	488 aa	498 aa	26.1 %
Schistosoma japonicum	Octopamine receptor, putative	Histamine H1 receptor	488 aa	472 aa	25.8 %
Schistosoma mansoni	biogenic amine receptor	Histamine H1 receptor	488 aa	487 aa	25.5 %
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	Histamine H1 receptor	488 aa	463 aa	26.6 %
Echinococcus multilocularis	biogenic amine (5HT) receptor	Histamine H1 receptor	488 aa	485 aa	26.4 %
Echinococcus multilocularis	alpha 1A adrenergic receptor	Histamine H1 receptor	488 aa	454 aa	19.4 %
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H1 receptor	488 aa	484 aa	26.9 %
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H1 receptor	488 aa	455 aa	25.5 %
Loa Loa (eye worm)	TYRA-2 protein	Histamine H1 receptor	488 aa	489 aa	23.7 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Histamine H1 receptor	488 aa	455 aa	19.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0025	0.0025
Brugia malayi	Pre-SET motif family protein	0.0238	0.0591	0.0587
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0265	0.0668	0.2084
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1658	0.4674	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0025	0.0021
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0025	1
Loa Loa (eye worm)	hypothetical protein	0.1339	0.3757	0.3755
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.351	1	1
Onchocerca volvulus	Putative sulfate transporter	0.0234	0.0578	0.8424
Entamoeba histolytica	bacterial transferase hexapeptide family protein	0.0046	0.0038	0.0029
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.027	0.0682	0.2132
Echinococcus granulosus	carbonic anhydrase	0.1339	0.3757	0.3757
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0025	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0021
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0025	0.0021
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0268	0.0676	0.0673
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0025	0.0021
Trypanosoma cruzi	hypothetical protein, conserved	0.0046	0.0038	0.0026
Leishmania major	carbonic anhydrase family protein, putative	0.1658	0.4674	0.4661
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1339	0.3757	0.3755
Toxoplasma gondii	ABC1 family protein	0.0041	0.0025	0.0056
Entamoeba histolytica	carbonic anhydrase, putative	0.1658	0.4674	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0021
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0025	0.0025
Schistosoma mansoni	carbonic anhydrase-related	0.1339	0.3757	0.3755
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.351	1	1
Brugia malayi	hypothetical protein	0.0041	0.0025	0.0021
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1339	0.3757	0.3755
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.0081	0.0137	0.0364
Onchocerca volvulus		0.0271	0.0685	1
Brugia malayi	beta-lactamase	0.0041	0.0025	0.0021
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1339	0.3757	0.3755
Loa Loa (eye worm)	carbonic anhydrase 3	0.351	1	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0041	0.0025	0.0025
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.351	1	1
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0025	0.0025
Schistosoma mansoni	carbonic anhydrase-related	0.1339	0.3757	0.3755
Toxoplasma gondii	hypothetical protein	0.1339	0.3757	1
Mycobacterium ulcerans	hypothetical protein	0.0046	0.0038	0.0053
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0891	0.2468	0.7921
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0025	0.0012
Schistosoma mansoni	hypothetical protein	0.0195	0.0467	0.0463
Trichomonas vaginalis	maltose O-acetyltransferase, putative	0.0077	0.0128	0.0212
Echinococcus granulosus	carbonic anhydrase	0.1339	0.3757	0.3757
Onchocerca volvulus		0.0041	0.0025	0.0308
Leishmania major	hypothetical protein, conserved	0.0046	0.0038	0.0014
Leishmania major	carbonic anhydrase-like protein	0.351	1	1
Onchocerca volvulus		0.0234	0.0578	0.8424
Echinococcus granulosus	carbonic anhydrase II	0.351	1	1
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0081	0.0137	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.351	1	1
Schistosoma mansoni	carbonic anhydrase	0.1658	0.4674	0.4672
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0025	0.0021
Schistosoma mansoni	carbonic anhydrase	0.1339	0.3757	0.3755
Brugia malayi	follicle stimulating hormone receptor	0.0268	0.0676	0.0673
Chlamydia trachomatis	sulfate transporter	0.0037	0.0012	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1735	0.4895	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.351	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0021
Trichomonas vaginalis	conserved hypothetical protein	0.1735	0.4895	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0025	0.0021
Schistosoma mansoni	carbonic anhydrase-related	0.1339	0.3757	0.3755
Brugia malayi	beta-lactamase family protein	0.0041	0.0025	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0021
Echinococcus multilocularis	carbonic anhydrase	0.1339	0.3757	0.3755
Onchocerca volvulus		0.0077	0.0128	0.1825
Mycobacterium tuberculosis	Possible siderophore-binding protein	0.0046	0.0038	0.0044
Schistosoma mansoni	hypothetical protein	0.1339	0.3757	0.3755
Entamoeba histolytica	ankyrin, putative	0.0081	0.0137	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0021
Mycobacterium ulcerans	esterase/lipase LipP	0.0041	0.0025	0.0025
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0025	0.0012
Brugia malayi	beta-lactamase family protein	0.0041	0.0025	0.0021
Loa Loa (eye worm)	hypothetical protein	0.2694	0.7654	0.7653
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0004	0.0004
Echinococcus granulosus	carbonic anhydrase	0.1339	0.3757	0.3757
Mycobacterium ulcerans	beta-lactamase	0.0041	0.0025	0.0025
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0025	0.0021
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0025	0.0021
Trypanosoma brucei	hypothetical protein, conserved	0.0046	0.0038	0.0026
Schistosoma mansoni	hypothetical protein	0.0195	0.0467	0.0463
Trypanosoma cruzi	hypothetical protein, conserved	0.0046	0.0038	0.0026
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.1037	0.2889	0.9284
Mycobacterium leprae	Probable transmembrane transport protein	0.027	0.0682	0.1415
Echinococcus multilocularis	carbonic anhydrase	0.1339	0.3757	0.3755
Echinococcus multilocularis	carbonic anhydrase II	0.351	1	1
Mycobacterium leprae	PROBABLE TRANSFERASE	0.0077	0.0128	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0025	0.0021
Trichomonas vaginalis	set domain proteins, putative	0.0271	0.0685	0.1357
Mycobacterium ulcerans	carbonic anhydrase	0.1658	0.4674	0.9547
Plasmodium vivax	sulfate transporter, putative	0.0037	0.0012	0.4212
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0081	0.0137	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1339	0.3757	0.3755
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0238	0.0591	0.0587
Mycobacterium ulcerans	lipase LipD	0.0041	0.0025	0.0025
Trichomonas vaginalis	conserved hypothetical protein	0.0077	0.0128	0.0212
Onchocerca volvulus		0.0041	0.0025	0.0308
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1114	0.311	1
Echinococcus multilocularis	carbonic anhydrase	0.1339	0.3757	0.3755
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1339	0.3757	0.3755
Loa Loa (eye worm)	hypothetical protein	0.1339	0.3757	0.3755
Echinococcus multilocularis	geminin	0.0195	0.0467	0.0463
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.351	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0025	0.0012
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1339	0.3757	0.3755
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0037	0.0012	0.0024
Onchocerca volvulus		0.0041	0.0025	0.0308
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.351	1	1
Echinococcus granulosus	dynactin 5 p25	0.0081	0.0137	0.0137
Entamoeba histolytica	acetyltransferase, putative	0.0081	0.0137	0.0242
Echinococcus granulosus	geminin	0.0195	0.0467	0.0467
Plasmodium falciparum	carbonic anhydrase	0.1339	0.3757	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0025	0.0021
Mycobacterium ulcerans	carbonic anhydrase	0.1735	0.4895	1
Mycobacterium ulcerans	transferase	0.0077	0.0128	0.0237

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (functional)	= 7.65	Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand	ChEMBL.	12657255
pA2 (functional)	= 7.65	Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand	ChEMBL.	12657255
pKB (functional)	= 7.61	Histamine H1 receptor antagonistic activity in U373MG human glioblastoma cells using fluorescence-labeled H1 as radioligand in Ca+2 assay	ChEMBL.	12657255
pKB (functional)	= 7.61	Histamine H1 receptor antagonistic activity in U373MG human glioblastoma cells using fluorescence-labeled H1 as radioligand in Ca+2 assay	ChEMBL.	12657255

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: CHEMBL21520
PubChem: 19762580

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 25643