Detailed information for compound 26066

Basic information

Technical information
  • TDR Targets ID: 26066
  • Name: N-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylami no]ethyl]-N-methylhexane-1,6-diamine
  • MW: 370.532 | Formula: C22H34N4O
  • H donors: 1 H acceptors: 1 LogP: 3.3 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCCCCN(CCN(c1ccccn1)Cc1ccc(cc1)OC)C
  • InChi: 1S/C22H34N4O/c1-25(16-8-4-3-6-14-23)17-18-26(22-9-5-7-15-24-22)19-20-10-12-21(27-2)13-11-20/h5,7,9-13,15H,3-4,6,8,14,16-19,23H2,1-2H3
  • InChiKey: AYEQNAFPDMJGOZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[(4-methoxyphenyl)methyl-(2-pyridyl)amino]ethyl]-N-methyl-hexane-1,6-diamine
  • N-[2-[(4-methoxyphenyl)methyl-(2-pyridyl)amino]ethyl]-N-methylhexane-1,6-diamine
  • N-[2-[(4-methoxyphenyl)methyl-pyridin-2-yl-amino]ethyl]-N-methyl-hexane-1,6-diamine
  • 6-aminohexyl-methyl-[2-[p-anisyl(2-pyridyl)amino]ethyl]amine
  • 6-aminohexyl-[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 japonicum Octopamine receptor, putative Histamine H1 receptor   488 aa 472 aa 25.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Histamine H1 receptor   488 aa 470 aa 26.0 %
Schistosoma mansoni biogenic amine receptor Histamine H1 receptor   488 aa 487 aa 25.5 %
Echinococcus multilocularis biogenic amine (5HT) receptor Histamine H1 receptor   488 aa 485 aa 26.4 %
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 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Histamine H1 receptor   488 aa 486 aa 26.5 %
Echinococcus granulosus alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 455 aa 19.1 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 498 aa 26.1 %
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 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Histamine H1 receptor   488 aa 463 aa 26.6 %
Echinococcus multilocularis serotonin receptor Histamine H1 receptor   488 aa 450 aa 26.0 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 471 aa 24.8 %
Loa Loa (eye worm) TYRA-2 protein Histamine H1 receptor   488 aa 489 aa 23.7 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 455 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis 0.0062 0.0677 0.0782
Echinococcus granulosus dihydrofolate reductase 0.0087 0.1641 0.184
Mycobacterium tuberculosis Hypothetical protein 0.0101 0.2209 0.1148
Brugia malayi Protein kinase domain containing protein 0.0093 0.19 0.282
Echinococcus granulosus thymidylate synthase 0.0212 0.6591 0.7595
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0113 0.2686 0.3056
Schistosoma mansoni tyrosine kinase 0.0077 0.1269 0.1408
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0126 0.3176 0.4773
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0299 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0093 0.19 0.5
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0093 0.19 0.1265
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0078 0.1301 0.1446
Echinococcus granulosus dual specificity 0.0093 0.19 0.2141
Loa Loa (eye worm) hypothetical protein 0.0092 0.185 0.2084
Loa Loa (eye worm) hypothetical protein 0.0092 0.185 0.2084
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0212 0.6591 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.3225 0.3681
Schistosoma mansoni tyrosine kinase 0.0078 0.1301 0.1446
Chlamydia trachomatis dihydrofolate reductase 0.0087 0.1641 0.5
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0093 0.19 0.1265
Schistosoma mansoni tyrosine kinase 0.0077 0.1269 0.1408
Brugia malayi thymidylate synthase 0.0212 0.6591 1
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0063 0.0727 0.0778
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0101 0.2209 0.1598
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0113 0.2686 0.3056
Loa Loa (eye worm) thymidylate synthase 0.0212 0.6591 0.7595
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.19 0.2141
Schistosoma mansoni tyrosine kinase 0.0077 0.1269 0.1408
Giardia lamblia Kinase, CMGC CLK 0.0063 0.0727 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0093 0.19 0.1265
Mycobacterium ulcerans thymidylate synthase 0.0212 0.6591 1
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0265 0.8661 1
Brugia malayi Protein kinase domain containing protein 0.0063 0.0727 0.1025
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0727 0.0778
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0299 1 1
Echinococcus multilocularis thymidylate synthase 0.0212 0.6591 0.7611
Loa Loa (eye worm) hypothetical protein 0.0062 0.0677 0.0721
Schistosoma mansoni dihydrofolate reductase 0.0087 0.1641 0.184
Loa Loa (eye worm) TK/EGFR protein kinase 0.0145 0.3944 0.4517
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0046 0.0057 0.0066
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0113 0.2686 0.3102
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0727 0.0778
Echinococcus granulosus dual specificity protein kinase clk2 0.0063 0.0727 0.0778
Brugia malayi hypothetical protein 0.0101 0.2209 0.3293
Echinococcus granulosus hypothetical protein 0.0062 0.0677 0.0721
Echinococcus multilocularis dual specificity 0.0093 0.19 0.2193
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0265 0.8661 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0093 0.19 0.1265
Brugia malayi Furin-like cysteine rich region family protein 0.0145 0.3944 0.5948
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0126 0.3176 0.3625
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0299 1 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0063 0.0727 0.0839
Schistosoma mansoni tyrosine kinase 0.0078 0.1301 0.1446
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0113 0.2686 0.3056
Echinococcus granulosus epidermal growth factor receptor 0.0078 0.1301 0.1446
Schistosoma mansoni tyrosine kinase 0.0145 0.3944 0.4517
Brugia malayi hypothetical protein 0.0127 0.3225 0.4847
Echinococcus multilocularis insulin receptor 0.0046 0.0057 0.0066
Brugia malayi dihydrofolate reductase family protein 0.0087 0.1641 0.2423
Echinococcus granulosus epidermal growth factor receptor 0.0145 0.3944 0.4517
Brugia malayi Dihydrofolate reductase 0.0087 0.1641 0.2423
Loa Loa (eye worm) hypothetical protein 0.0127 0.3225 0.3681
Schistosoma mansoni serine/threonine protein kinase 0.0126 0.3176 0.3625
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0113 0.2686 0.4024
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0212 0.6591 1
Entamoeba histolytica protein kinase, putative 0.0093 0.19 0.5
Onchocerca volvulus 0.0212 0.6591 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0078 0.1301 0.1502
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0093 0.19 0.2141
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.2209 1
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0265 0.8661 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0212 0.6591 0.7595
Echinococcus multilocularis epidermal growth factor receptor 0.0145 0.3944 0.4554
Entamoeba histolytica protein kinase, putative 0.0093 0.19 0.5
Entamoeba histolytica hypothetical protein 0.0093 0.19 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0087 0.1641 0.184
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0299 1 1
Loa Loa (eye worm) hypothetical protein 0.0265 0.8661 1
Echinococcus multilocularis dihydrofolate reductase 0.0087 0.1641 0.1894
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0299 1 1

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.89 Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand ChEMBL. 12657255
pA2 (functional) = 7.89 Histamine H1 receptor antagonistic activity in guinea pig ileum using fluorescence-labeled H1 as radioligand ChEMBL. 12657255
pKB (functional) = 8.03 Histamine H1 receptor antagonistic activity in U373MG human glioblastoma cells using fluorescence-labeled H1 as radioligand in Ca+2 assay ChEMBL. 12657255
pKB (functional) = 8.03 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

Bibliographic References

1 literature reference was collected for this gene.

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