Detailed information for compound 1792900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.544 | Formula: C23H35N3O
  • H donors: 1 H acceptors: 1 LogP: 4.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1C)N1CC[C@@H](C1)N1CCC[C@@H]1C)CC1CCCC1
  • InChi: 1S/C23H35N3O/c1-17-14-20(25-13-11-21(16-25)26-12-5-6-18(26)2)9-10-22(17)24-23(27)15-19-7-3-4-8-19/h9-10,14,18-19,21H,3-8,11-13,15-16H2,1-2H3,(H,24,27)/t18-,21-/m0/s1
  • InChiKey: DKVILNAQMBVZGF-RXVVDRJESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Macaca mulatta 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Histamine receptor H3   445 aa 385 aa 23.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.003 0.0123 0.0056
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.009 0.0059
Loa Loa (eye worm) CMGC/CLK protein kinase 0.018 0.0977 0.0977
Mycobacterium leprae conserved hypothetical protein 0.003 0.0123 1
Onchocerca volvulus Protein UBASH3A homolog 0.003 0.0123 0.0033
Echinococcus multilocularis microtubule associated protein 2 0.0701 0.3941 0.3941
Loa Loa (eye worm) hypothetical protein 0.0024 0.009 0.009
Echinococcus multilocularis 0.0177 0.0961 0.0961
Loa Loa (eye worm) hypothetical protein 0.0018 0.0055 0.0055
Entamoeba histolytica phosphoglycerate mutase family protein. putative 0.003 0.0123 0.0056
Trichomonas vaginalis CMGC family protein kinase 0.018 0.0977 1
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.003 0.0123 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0265 0.146 0.1354
Mycobacterium ulcerans hypothetical protein 0.1042 0.5883 1
Echinococcus granulosus phosphoglycerate mutase 0.003 0.0123 0.0123
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.003 0.0123 1
Brugia malayi MH2 domain containing protein 0.0121 0.0643 0.4403
Brugia malayi AMP-binding enzyme family protein 0.0024 0.009 0.0616
Schistosoma mansoni microtubule-associated protein tau 0.0701 0.3941 0.3941
Leishmania major protein kinase, putative 0.018 0.0977 0.0895
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.018 0.0977 0.0865
Giardia lamblia Hypothetical protein 0.1042 0.5883 1
Plasmodium vivax phosphoglucomutase-2, putative 0.003 0.0123 0.073
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1765 1 1
Echinococcus granulosus phosphoglycerate mutase 0.003 0.0123 0.0123
Leishmania major phosphoglycerate mutase, putative 0.003 0.0123 0.0033
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1735 0.983 0.9828
Schistosoma mansoni phosphoglycerate mutase 0.003 0.0123 0.0123
Mycobacterium ulcerans phosphohistidine phosphatase SixA 0.003 0.0123 0.0115
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.003 0.0123 0.0123
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.003 0.0123 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.1445 0.1445
Echinococcus multilocularis phosphoglycerate mutase 0.003 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0262 0.1445 0.1445
Leishmania major glycerolphosphate mutase, putative 0.003 0.0123 0.0033
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0753 0.424 0.4169
Leishmania major fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein 0.003 0.0123 0.0033
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.009 0.0059
Mycobacterium tuberculosis Conserved protein 0.003 0.0123 1
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.003 0.0123 1
Mycobacterium leprae Possible phosphoglycerate mutase 0.003 0.0123 1
Plasmodium falciparum phosphoglucomutase-2 0.003 0.0123 0.073
Schistosoma mansoni hypothetical protein 0.003 0.0123 0.0123
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.018 0.0977 0.0865
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.018 0.0977 0.0865
Mycobacterium ulcerans hydrolase MutT1 0.003 0.0123 0.0115
Entamoeba histolytica protein kinase domain containing protein 0.0265 0.146 0.2366
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.009 0.0059
Onchocerca volvulus 0.003 0.0123 0.0033
Schistosoma mansoni hypothetical protein 0.003 0.0123 0.0123
Mycobacterium leprae conserved hypothetical protein 0.003 0.0123 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0055 0.0055
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1735 0.983 0.9828
Mycobacterium ulcerans hypothetical protein 0.003 0.0123 0.0115
Leishmania major hypothetical protein, conserved 0.003 0.0123 0.0033
Mycobacterium ulcerans hypothetical protein 0.003 0.0123 0.0115
Mycobacterium tuberculosis Conserved hypothetical protein 0.003 0.0123 1
Plasmodium vivax phosphoglycerate mutase, putative 0.003 0.0123 0.073
Mycobacterium leprae probable isochorismate synthase EntC 0.003 0.0123 1
Mycobacterium leprae conserved hypothetical protein 0.003 0.0123 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1042 0.5883 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.003 0.0123 1
Onchocerca volvulus Protein UBASH3A homolog 0.003 0.0123 0.0033
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0753 0.424 0.4169
Loa Loa (eye worm) phosphoglycerate mutase 0.003 0.0123 0.0123
Mycobacterium ulcerans lipoprotein LpqD 0.003 0.0123 0.0115
Mycobacterium ulcerans phosphoglycerate mutase 0.003 0.0123 0.0115
Echinococcus multilocularis dual specificity 0.0265 0.146 0.146
Echinococcus multilocularis phosphoglycerate mutase 0.003 0.0123 0.0123
Treponema pallidum phosphoglyceromutase 0.003 0.0123 0.5
Leishmania major phosphoglycerate mutase protein, putative 0.003 0.0123 0.0033
Mycobacterium ulcerans phosphoglyceromutase 0.003 0.0123 0.0115
Loa Loa (eye worm) hypothetical protein 0.1012 0.5713 0.5713
Plasmodium falciparum protein serine/threonine kinase-1 0.018 0.0977 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.018 0.0977 0.0865
Echinococcus granulosus phosphoglycerate mutase 0.003 0.0123 0.0123
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.003 0.0123 0.0123
Echinococcus granulosus phosphoglycerate mutase 0.003 0.0123 0.0123
Entamoeba histolytica protein kinase, putative 0.0265 0.146 0.2366
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1042 0.5883 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0643 0.0643
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.003 0.0123 1
Echinococcus granulosus dual specificity protein kinase clk2 0.018 0.0977 0.0977
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.009 0.0059
Brugia malayi phosphoglycerate mutase family protein 0.003 0.0123 0.084
Mycobacterium ulcerans acid phosphatase 0.003 0.0123 0.0115
Loa Loa (eye worm) hypothetical protein 0.003 0.0123 0.0123
Schistosoma mansoni hypothetical protein 0.003 0.0123 0.0123
Giardia lamblia Hypothetical protein 0.1042 0.5883 1
Schistosoma mansoni hypothetical protein 0.003 0.0123 0.0123
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.003 0.0123 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.009 0.0616
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1765 1 1
Brugia malayi UBASH3A protein homolog 0.003 0.0123 0.084
Leishmania major protein kinase, putative 0.018 0.0977 0.0895
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.003 0.0123 0.0056
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1765 1 1
Schistosoma mansoni 6-phosphofructokinase 0.1765 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0643 0.0643
Mycobacterium ulcerans bifunctional RNase H/acid phosphatase 0.003 0.0123 0.0115
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0265 0.146 0.1383
Schistosoma mansoni serine/threonine protein kinase 0.018 0.0977 0.0977
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.003 0.0123 0.0123
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.003 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.003 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.1765 1 1
Mycobacterium ulcerans phosphoglycerate mutase 0.003 0.0123 0.0115
Echinococcus multilocularis phosphoglycerate mutase 0.003 0.0123 0.0123
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.003 0.0123 1
Leishmania major hypothetical protein, conserved 0.003 0.0123 0.0033
Echinococcus granulosus phosphoglycerate mutase 0.003 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0018 0.0055 0.0055
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.009 0.5524
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0055 0.0768
Loa Loa (eye worm) hypothetical protein 0.0018 0.0055 0.0055
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1765 1 1
Brugia malayi phosphoglycerate mutase family protein 0.003 0.0123 0.084
Schistosoma mansoni hypothetical protein 0.003 0.0123 0.0123
Entamoeba histolytica protein kinase, putative 0.0265 0.146 0.2366
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0753 0.424 0.4188
Mycobacterium tuberculosis Possible hydrolase MutT1 0.003 0.0123 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1735 0.983 0.9829
Echinococcus multilocularis dual specificity protein kinase clk2 0.018 0.0977 0.0977
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0265 0.146 0.1354
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.009 0.0059
Echinococcus multilocularis phosphoglycerate mutase 0.003 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.0024 0.009 0.009
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0265 0.146 0.1354
Echinococcus granulosus dual specificity 0.0265 0.146 0.146
Plasmodium vivax serine/threonine kinase-1, putative 0.018 0.0977 1
Leishmania major hypothetical protein, conserved 0.003 0.0123 0.0033
Loa Loa (eye worm) hypothetical protein 0.0024 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.1735 0.983 0.983
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0265 0.146 0.146
Plasmodium falciparum phosphoglycerate mutase, putative 0.003 0.0123 0.073
Loa Loa (eye worm) hypothetical protein 0.0018 0.0055 0.0055
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0753 0.424 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1735 0.983 0.9828
Leishmania major phosphoglycerate mutase family member 5, putative 0.003 0.0123 0.0033
Loa Loa (eye worm) hypothetical protein 0.0177 0.0961 0.0961
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.018 0.0977 0.0865
Echinococcus granulosus microtubule associated protein 2 0.0701 0.3941 0.3941
Echinococcus multilocularis phosphoglycerate mutase 0.003 0.0123 0.0123
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.009 0.5524
Leishmania major hypothetical protein, unknown function 0.003 0.0123 0.0033
Schistosoma mansoni hypothetical protein 0.003 0.0123 0.0123
Brugia malayi AMP-binding enzyme family protein 0.0024 0.009 0.0616
Mycobacterium tuberculosis Conserved protein 0.003 0.0123 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.009 0.0059
Onchocerca volvulus Protein UBASH3A homolog 0.003 0.0123 0.0033
Echinococcus multilocularis phosphoglycerate mutase 0.003 0.0123 0.0123
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.018 0.0977 1
Brugia malayi Protein kinase domain containing protein 0.0265 0.146 1
Onchocerca volvulus Protein UBASH3A homolog 0.003 0.0123 0.0033
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.003 0.0123 1
Schistosoma mansoni serine/threonine protein kinase 0.0265 0.146 0.146
Entamoeba histolytica hypothetical protein 0.0265 0.146 0.2366
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.009 0.0059
Brugia malayi Protein kinase domain containing protein 0.018 0.0977 0.6689
Echinococcus granulosus hypothetical protein 0.0177 0.0961 0.0961
Onchocerca volvulus 0.003 0.0123 0.0033
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.018 0.0977 0.0865
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.003 0.0123 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0123 0.0123
Loa Loa (eye worm) hypothetical protein 0.003 0.0123 0.0123
Onchocerca volvulus 0.1765 1 1
Onchocerca volvulus 0.003 0.0123 0.0033
Schistosoma mansoni phosphoglycerate mutase 0.003 0.0123 0.0123
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.009 0.0059
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1765 1 1
Schistosoma mansoni serine/threonine protein kinase 0.018 0.0977 0.0977

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.85 nM Displacement of [3H]N-alpha-methylhistamine from rhesus monkey histamine H3 receptor expressed in CHO cells ChEMBL. 24076172

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

No literature references available for this target.

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