Detailed information for compound 521545

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 219.323 | Formula: C14H21NO
  • H donors: 0 H acceptors: 0 LogP: 3.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCN1CCC[C@H]1C
  • InChi: 1S/C14H21NO/c1-12-4-3-10-15(12)11-9-13-5-7-14(16-2)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/s1
  • InChiKey: NPUSLESRSBDEHN-GFCCVEGCSA-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
Rattus norvegicus Histamine H3 receptor Starlite/ChEMBL References
Homo sapiens 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 H3 receptor   445 aa 384 aa 22.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jumonji domain containing protein 0.0143 0.3265 0.3265
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0157 0.3636 0.7904
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0063 0.1122 0.2111
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0357 0.0672
Brugia malayi CHD4 protein 0.0023 0.0042 0.0092
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0165 0.0359
Echinococcus granulosus chromobox protein 1 0.0132 0.2952 0.2952
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.018 0.426 0.426
Brugia malayi Bromodomain containing protein 0.0055 0.0899 0.1955
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.008 0.1572 0.3418
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.3636 0.3636
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0357 0.0672
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.1252 0.1252
Leishmania major dihydroorotate dehydrogenase 0.0162 0.3775 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0823 0.1549
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0028 0.0168 0.0317
Onchocerca volvulus 0.0058 0.0973 0.1832
Echinococcus granulosus Chromobox protein 3 0.0022 0.00000003101 0.00000003101
Brugia malayi Zinc finger, C2H2 type family protein 0.0063 0.1122 0.2439
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0079 0.1551 0.2919
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0357 0.0777
Plasmodium falciparum dihydroorotate dehydrogenase 0.0162 0.3775 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0028 0.0168 0.0317
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0023 0.0027 0.0072
Loa Loa (eye worm) heterochromatin protein 1 0.0132 0.2952 0.6417
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0179 0.0179
Brugia malayi PHD-finger family protein 0.0055 0.0899 0.1955
Loa Loa (eye worm) jmjC domain-containing protein 0.0114 0.2472 0.5374
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0357 0.0777
Brugia malayi CXXC zinc finger family protein 0.0028 0.0165 0.0359
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0357 0.0357
Loa Loa (eye worm) hypothetical protein 0.0094 0.1954 0.4249
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0357 0.3184
Trichomonas vaginalis chromobox protein, putative 0.0132 0.2952 0.5556
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0023 0.0042 0.0042
Echinococcus multilocularis peregrin 0.0055 0.0899 0.0899
Brugia malayi Pre-SET motif family protein 0.0193 0.46 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0028 0.0168 0.0317
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0027 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0055 0.0899 0.1955
Loa Loa (eye worm) hypothetical protein 0.008 0.1572 0.3418
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0357 0.0881
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0179 0.0179
Schistosoma mansoni cpg binding protein 0.0028 0.0165 0.0165
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0162 0.3775 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0973 0.2116
Echinococcus multilocularis L aminoadipate semialdehyde 0.008 0.1572 0.1572
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0357 0.0672
Brugia malayi Heterochromatin protein 1 0.0132 0.2952 0.6417
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0028 0.0179 0.0179
Toxoplasma gondii PHD-finger domain-containing protein 0.0055 0.0899 0.2382
Brugia malayi jmjC domain containing protein 0.0068 0.1252 0.2723
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1025 0.1025
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0025 0.009 0.017
Echinococcus granulosus lysosomal alpha glucosidase 0.0157 0.3636 0.3636
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.0757 0.0757
Echinococcus multilocularis cpg binding protein 0.0029 0.0207 0.0207
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0823 0.1549
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0162 0.3775 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0055 0.0899 0.0899
Trichomonas vaginalis chromobox protein, putative 0.0079 0.1551 0.2919
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.1252 0.1252
Brugia malayi SET domain containing protein 0.0023 0.0043 0.0094
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0857 0.2269
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0028 0.0179 0.0474
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0179 0.0179
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0162 0.3775 0.8206
Echinococcus multilocularis chromobox protein 1 0.0132 0.2952 0.2952
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0028 0.0168 0.0317
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.1252 0.2723
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.1401 0.2637
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.008 0.1572 0.1572
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0063 0.1122 0.1122
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0027 0.5
Onchocerca volvulus 0.0091 0.1859 0.3499
Onchocerca volvulus 0.0219 0.5313 1
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0023 0.0042 0.0042
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0063 0.1122 0.2111
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0063 0.1122 0.2111
Brugia malayi jmjC domain containing protein 0.018 0.426 0.926
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0024 0.0078 0.0147
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0026 0.0117 0.0117
Trichomonas vaginalis chromobox protein, putative 0.0132 0.2952 0.5556
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0063 0.1122 1
Schistosoma mansoni alpha-glucosidase 0.0135 0.3049 0.3049
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0063 0.1122 0.2111
Schistosoma mansoni cpg binding protein 0.0029 0.0207 0.0207
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0162 0.3775 1
Plasmodium falciparum phd finger protein, putative 0.0055 0.0899 0.2382
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0357 0.0672
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.1401 0.2637
Echinococcus multilocularis dnaJ subfamily B 0.0394 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0162 0.3775 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0899 0.1955
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0028 0.0168 0.0317
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0028 0.0168 0.0317
Onchocerca volvulus 0.005 0.0757 0.1424
Schistosoma mansoni dihydroorotate dehydrogenase 0.0162 0.3775 0.3775
Loa Loa (eye worm) hypothetical protein 0.0028 0.0179 0.0389
Entamoeba histolytica hypothetical protein 0.0023 0.0027 0.0241
Schistosoma mansoni hypothetical protein 0.0055 0.0899 0.0899
Onchocerca volvulus 0.0022 0.00000003101 0.000000058364
Echinococcus multilocularis jumonji domain containing protein 0.0077 0.1478 0.1478
Echinococcus granulosus histone lysine methyltransferase setb 0.0028 0.0179 0.0179
Trypanosoma brucei glucosidase, putative 0.0035 0.0357 0.0881
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0162 0.3775 1
Brugia malayi F/Y-rich N-terminus family protein 0.0027 0.0159 0.0346
Echinococcus granulosus chromobox protein 1 0.0132 0.2952 0.2952
Brugia malayi Glycosyl hydrolases family 31 protein 0.0157 0.3636 0.7904
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.3636 0.3636
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.018 0.426 0.426
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0162 0.3775 1
Schistosoma mansoni chromobox protein 0.0132 0.2952 0.2952
Echinococcus multilocularis PHD finger protein rhinoceros 0.0055 0.0899 0.0899
Toxoplasma gondii PHD-finger domain-containing protein 0.0055 0.0899 0.2382
Loa Loa (eye worm) CHromoDomain protein family member 0.0023 0.0042 0.0092
Echinococcus granulosus lysine specific demethylase 5A 0.0068 0.1252 0.1252
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0028 0.0179 0.0179
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0028 0.0168 0.0317
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0074 0.1401 0.2637
Brugia malayi Pre-SET motif family protein 0.0028 0.0179 0.0389
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0162 0.3775 0.8206
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0357 0.0672
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0357 0.0672
Echinococcus granulosus peregrin 0.0055 0.0899 0.0899
Schistosoma mansoni hypothetical protein 0.0394 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0028 0.0168 0.0317
Echinococcus granulosus cpg binding protein 0.0029 0.0207 0.0207
Plasmodium vivax hypothetical protein, conserved 0.0055 0.0899 0.2382
Echinococcus granulosus jumonji domain containing protein 0.0077 0.1478 0.1478
Trichomonas vaginalis set domain proteins, putative 0.0219 0.5313 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0357 0.0357
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.009 0.017
Loa Loa (eye worm) hypothetical protein 0.0074 0.1401 0.3045
Echinococcus multilocularis chromobox protein 1 0.0132 0.2952 0.2952
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0063 0.1122 0.2111
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0023 0.0042 0.0042
Plasmodium vivax SET domain protein, putative 0.0028 0.0179 0.0474
Schistosoma mansoni alpha-glucosidase 0.0135 0.3049 0.3049
Onchocerca volvulus Alhambra homolog 0.0055 0.0899 0.1693
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0023 0.0027 0.0072
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0193 0.46 1
Echinococcus multilocularis Chromobox protein 3 0.0022 0.00000003101 0.00000003101
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0357 0.3184
Trichomonas vaginalis chromobox protein, putative 0.0079 0.1551 0.2919
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0055 0.0899 0.0899
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0162 0.3775 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0357 0.0672
Onchocerca volvulus 0.008 0.1572 0.2959
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0357 0.0672
Schistosoma mansoni chromobox protein 0.0132 0.2952 0.2952
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0357 0.0946
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0063 0.1122 0.1122
Giardia lamblia PHD finger protein 15 0.0055 0.0899 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.008 0.1572 0.1572
Echinococcus multilocularis lysine specific demethylase 5A 0.0067 0.121 0.121
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0027 0.0072
Schistosoma mansoni cpg binding protein 0.0029 0.0207 0.0207
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0162 0.3775 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0063 0.1122 0.1122
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0162 0.3775 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0162 0.3775 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0023 0.0027 0.0072
Brugia malayi chromobox protein homolog 3 0.0074 0.1401 0.3045
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0063 0.1122 0.2111
Onchocerca volvulus 0.0028 0.0165 0.0311
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0027 0.0135 0.0135
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0063 0.1122 0.2237
Schistosoma mansoni alpha glucosidase 0.0035 0.0357 0.0357
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0063 0.1122 0.1122
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0357 0.0672

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.3 nM Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells ChEMBL. 18077160
Ki (binding) = 2.3 nM Binding affinity at human recombinant histamine H3 receptor expressed in HEK cells ChEMBL. 18077160
Ki (binding) = 12 nM Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes ChEMBL. 18077160
Ki (binding) = 12 nM Binding affinity at rat recombinant histamine H3 receptor in rat cortical membranes ChEMBL. 18077160

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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