Detailed information for compound 1443322

Basic information

Technical information
  • TDR Targets ID: 1443322
  • Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]cycloheptana mine; oxalic acid
  • MW: 351.394 | Formula: C18H25NO6
  • H donors: 3 H acceptors: 4 LogP: 1.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCCC(CC1)NCCc1ccc2c(c1)OCO2.OC(=O)C(=O)O
  • InChi: 1S/C16H23NO2.C2H2O4/c1-2-4-6-14(5-3-1)17-10-9-13-7-8-15-16(11-13)19-12-18-15;3-1(4)2(5)6/h7-8,11,14,17H,1-6,9-10,12H2;(H,3,4)(H,5,6)
  • InChiKey: CXPFLVGLDGYNMH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1,3-benzodioxol-5-yl)ethyl-cycloheptyl-amine; oxalic acid
  • N-[2-(1,3-benzodioxol-5-yl)ethyl]cycloheptanamine; ethanedioic acid
  • (2-Benzo[1,3]dioxol-5-yl-ethyl)-cycloheptyl-amine
  • MLS000526704
  • SMR000117178

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.2407
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.2289 1
Brugia malayi Bromodomain containing protein 0.0038 0.0732 0.0361
Plasmodium vivax SET domain protein, putative 0.0036 0.0657 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0241 0.0156
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1426 0.3806
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.1034 0.2698
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3619 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.029
Loa Loa (eye worm) hypothetical protein 0.0057 0.1426 0.1535
Brugia malayi Pre-SET motif family protein 0.0251 0.8702 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.2289 0.8374
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3619 1
Schistosoma mansoni hypothetical protein 0.0035 0.0625 0.2288
Loa Loa (eye worm) jmjC domain-containing protein 0.0045 0.0988 0.1026
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.1141 0.2999
Echinococcus multilocularis peregrin 0.0038 0.0732 0.1845
Loa Loa (eye worm) hypothetical protein 0.0046 0.1041 0.1087
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0902 0.2325
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0607 0.1492
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2733 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1426 0.3806
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0327 0.07
Brugia malayi PHD-finger family protein 0.0035 0.0625 0.0232
Loa Loa (eye worm) hypothetical protein 0.0052 0.1234 0.1312
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.2289 1
Plasmodium falciparum phd finger protein, putative 0.0035 0.0625 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.1148 0.1211
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.2289 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1565 0.1697
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0625 0.2288
Schistosoma mansoni bromodomain containing protein 0.0076 0.2165 0.7923
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.2026 0.2233
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.029
Echinococcus granulosus jumonji domain containing protein 0.0049 0.1141 0.2999
Brugia malayi Bromodomain containing protein 0.0091 0.2694 0.2734
Echinococcus multilocularis zinc finger protein 0.0024 0.0193 0.0322
Echinococcus granulosus lysine specific demethylase 5A 0.0045 0.0988 0.2568
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0327 0.1196
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.2289 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0625 0.0603
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2004 0.5437
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8702 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.5219
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.2289 0.2243
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.2289 0.6242
Onchocerca volvulus 0.0036 0.0657 0.0034
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0625 0.1543
Echinococcus granulosus peregrin 0.0038 0.0732 0.1845
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.2289 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0657 0.027
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.0988 0.3616
Loa Loa (eye worm) hypothetical protein 0.0085 0.2501 0.2786
Schistosoma mansoni zinc finger protein 0.0024 0.0193 0.0706
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.2407
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.5219
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.2289 0.6242
Echinococcus granulosus zinc finger protein 0.0024 0.0193 0.0322
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.0988 0.3616
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0625 0.0603
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0657 0.2403
Echinococcus granulosus transcription factor Dp 1 0.0046 0.1034 0.2698
Brugia malayi Bromodomain containing protein 0.0046 0.1038 0.0731
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Giardia lamblia PHD finger protein 15 0.0035 0.0625 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0657 0.1632
Brugia malayi jmjC domain containing protein 0.0115 0.3619 0.3852
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0657 0.2403
Brugia malayi jmjC domain containing protein 0.0045 0.0988 0.0671
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2004 0.5437
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0657 1
Schistosoma mansoni hypothetical protein 0.0025 0.0241 0.0881
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.2289 0.2538
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0327 0.07
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0625 0.1543

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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