Detailed information for compound 1861382

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 240.256 | Formula: C11H16N2O4
  • H donors: 2 H acceptors: 4 LogP: -0.61 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCN2C(=NCC2)C1.OC(=O)/C=C/C(=O)O
  • InChi: 1S/C7H12N2.C4H4O4/c1-2-5-9-6-4-8-7(9)3-1;5-3(6)1-2-4(7)8/h1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
  • InChiKey: FTLTYWCATOMMQM-WLHGVMLRSA-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
Homo sapiens indolethylamine N-methyltransferase Starlite/ChEMBL References
Oryctolagus cuniculus Indolethylamine N-methyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi NNMT/PNMT/TEMT family protein Get druggable targets OG5_132055 All targets in OG5_132055
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein Get druggable targets OG5_132055 All targets in OG5_132055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132055 All targets in OG5_132055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132055 All targets in OG5_132055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Putative Werner syndrome ATP-dependent helicase homolog 1 Indolethylamine N-methyltransferase   263 aa 233 aa 24.5 %
Giardia lamblia Hypothetical protein indolethylamine N-methyltransferase 262 aa 258 aa 22.1 %
Trichomonas vaginalis conserved hypothetical protein Indolethylamine N-methyltransferase   263 aa 214 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0048 0.0083 0.0061
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0071 0.0584
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0029 0.0082
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0327 0.2002 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.028 0.1676 0.1658
Loa Loa (eye worm) hypothetical protein 0.1492 1 1
Loa Loa (eye worm) inositol-1 0.004 0.0029 0.0007
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0249 0.1466 1
Echinococcus granulosus lysine specific demethylase 5A 0.0064 0.0192 0.2012
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.028 0.1676 0.1658
Trypanosoma cruzi metacaspase, putative 0.0048 0.0083 0.0309
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0083 0.037
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0064 0.0192 0.2012
Leishmania major cathepsin L-like protease 0.0069 0.0229 0.1045
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0022 0.0149
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0206 0.0929
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0327 0.2002 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0157 0.0833 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0127 0.0625 0.714
Echinococcus granulosus caspase 0.0127 0.0625 0.714
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.1492 1 1
Loa Loa (eye worm) acetyltransferase 0.0157 0.0833 0.0813
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0206 1
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1015 0.6004
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0029 0.0082
Loa Loa (eye worm) hypothetical protein 0.0162 0.0866 0.0846
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0066 0.021 0.143
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Schistosoma mansoni hypothetical protein 0.0045 0.0061 0.0477
Onchocerca volvulus Cell death protein 3 homolog 0.0093 0.039 0.3704
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0206 0.2008
Trypanosoma cruzi metacaspase 5, putative 0.0048 0.0083 0.0309
Loa Loa (eye worm) hypothetical protein 0.0045 0.0061 0.0039
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0066 0.021 0.0948
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1015 0.6004
Trichomonas vaginalis glucosylceramidase, putative 0.0194 0.1083 0.6415
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0029 0.0042
Trichomonas vaginalis glucosylceramidase, putative 0.028 0.1676 1
Mycobacterium ulcerans hypothetical protein 0.0172 0.0938 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0048 0.0083 0.0756
Schistosoma mansoni jumonji domain containing protein 0.0064 0.0192 0.2094
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1015 0.6004
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0022 0.0149
Echinococcus granulosus caspase 2 0.0093 0.039 0.436
Echinococcus granulosus apoptotic protease activating factor 1 0.0045 0.0061 0.0458
Brugia malayi hypothetical protein 0.0045 0.0061 0.0039
Mycobacterium tuberculosis Conserved protein 0.0039 0.0022 0.0149
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0029 0.0042
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0048 0.0083 0.037
Trypanosoma cruzi metacaspase, putative 0.0048 0.0083 0.0309
Trypanosoma brucei metacaspase 5, putative 0.0048 0.0083 0.0309
Schistosoma mansoni inositol monophosphatase 0.004 0.0029 0.0085
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0071 0.0298
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0327 0.2002 1
Trypanosoma cruzi metacaspase, putative 0.0048 0.0083 0.0309
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0048 0.0083 0.3331
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Leishmania major cathepsin L-like protease 0.0069 0.0229 0.1045
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Trypanosoma cruzi metacaspase 5, putative 0.0048 0.0083 0.0309
Echinococcus multilocularis caspase 0.0127 0.0625 0.714
Schistosoma mansoni inositol monophosphatase 0.004 0.0029 0.0085
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0071 0.2678
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1015 0.6004
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1015 0.6004
Schistosoma mansoni caspase-3 (C14 family) 0.0127 0.0625 0.7431
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Leishmania major cathepsin L-like protease 0.0069 0.0229 0.1045
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1015 0.6004
Onchocerca volvulus Glucosylceramidase homolog 0.0184 0.1015 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0048 0.0083 0.037
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.0803 0.925
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0155 0.0818 0.402
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0071 0.8041
Loa Loa (eye worm) hypothetical protein 0.1492 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.021 0.0188
Brugia malayi Inositol-1 0.004 0.0029 0.0007
Loa Loa (eye worm) hypothetical protein 0.0162 0.0866 0.0846
Echinococcus multilocularis caspase 8 0.0048 0.0083 0.0726
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0048 0.0083 0.037
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.021 0.2225
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0022 0.0149
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.0192 0.017
Schistosoma mansoni caspase-7 (C14 family) 0.0127 0.0625 0.7431
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0048 0.0083 0.0061
Leishmania major metacaspase, putative 0.0048 0.0083 0.0309
Onchocerca volvulus 0.0045 0.0061 0.0389
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0206 0.2269
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0229 0.1045
Echinococcus multilocularis muscleblind protein 1 0.0162 0.0866 1
Plasmodium vivax hypothetical protein, conserved 0.0048 0.0083 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0063 0.0188 0.0837
Trypanosoma cruzi cruzipain precursor, putative 0.0069 0.0229 0.1045
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0029 0.0035
Echinococcus multilocularis caspase 3 0.0079 0.0295 0.3239
Plasmodium falciparum metacaspase-like protein 0.0048 0.0083 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0029 0.0042
Echinococcus granulosus muscleblind protein 0.0162 0.0866 1
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0022 1
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0083 0.037
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0083 0.037
Schistosoma mansoni caspase-7 (C14 family) 0.0093 0.039 0.4538
Trypanosoma brucei metacaspase MCA3 0.0048 0.0083 0.0309
Trichomonas vaginalis glucosylceramidase, putative 0.028 0.1676 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0157 0.0833 0.9608
Echinococcus multilocularis apoptotic protease activating factor 1 0.0045 0.0061 0.0458
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0029 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.021 0.2225
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0206 0.218
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0022 0.0149
Trypanosoma brucei Metacaspase-4 0.0048 0.0083 0.0309
Trypanosoma cruzi major cysteine proteinase, putative 0.0054 0.0127 0.0531
Trypanosoma brucei metacaspase MCA2 0.0048 0.0083 0.0309
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0048 0.0083 0.037
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0229 0.1045
Echinococcus granulosus caspase 8 0.0048 0.0083 0.0726
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0155 0.0818 0.402
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Mycobacterium tuberculosis Conserved protein 0.0039 0.0022 0.0149
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.021 0.2049
Giardia lamblia Histone acetyltransferase GCN5 0.0042 0.0045 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0071 0.0298
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.0152 0.0131
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0206 0.2269
Brugia malayi Cell death protein 3 precursor 0.0093 0.039 0.0369
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0029 0.0035
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0048 0.0083 0.037
Echinococcus multilocularis lysine specific demethylase 5A 0.0064 0.0192 0.2012
Leishmania major mitochondrial DNA polymerase beta 0.0327 0.2002 1
Trichomonas vaginalis glucosylceramidase, putative 0.0194 0.1083 0.6415
Brugia malayi jmjC domain containing protein 0.0064 0.0192 0.017
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Echinococcus multilocularis caspase 2 0.0093 0.039 0.436
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0127 0.0625 0.714
Plasmodium falciparum metacaspase 1 0.0048 0.0083 1
Toxoplasma gondii hypothetical protein 0.0053 0.0116 0.5141
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.007 0.0243
Brugia malayi Muscleblind-like protein 0.0162 0.0866 0.0846
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.021 0.2049
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0206 0.2008
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0083 0.037
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0155 0.0818 0.402
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.0192 0.2094
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0029 0.0035
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0048 0.0083 0.3331
Trichomonas vaginalis glucosylceramidase, putative 0.028 0.1676 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0029 0.0377
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0022 0.0149
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.007 0.0243
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0083 0.037
Trypanosoma cruzi metacaspase, putative 0.0048 0.0083 0.0309
Trichomonas vaginalis glucosylceramidase, putative 0.028 0.1676 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0139 0.0592
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0022 0.0149
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0048 0.0083 0.037
Mycobacterium tuberculosis Conserved hypothetical protein 0.0172 0.0938 0.6398
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0066 0.021 0.2316
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.0045 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.007 0.0243
Loa Loa (eye worm) hypothetical protein 0.0093 0.039 0.0369
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0206 0.2008
Plasmodium vivax metacaspase 1, putative 0.0048 0.0083 1
Brugia malayi acetyltransferase, GNAT family protein 0.0157 0.0833 0.0813
Trypanosoma brucei metacaspase 0.0048 0.0083 0.0309
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0048 0.0083 0.037
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0071 0.2678
Mycobacterium leprae Probable lipase LipE 0.0039 0.0022 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0022 0.0149
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0048 0.0083 0.037
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0083 0.037
Echinococcus granulosus caspase 3 0.0079 0.0295 0.3239
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0022 0.0149
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0029 0.0076
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0046 0.007 0.0243
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0229 0.1045
Brugia malayi jmjC domain containing protein 0.0064 0.0192 0.017
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0048 0.0083 0.3331
Trichomonas vaginalis glucosylceramidase, putative 0.028 0.1676 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.0192 0.2094
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1015 0.6004
Echinococcus multilocularis muscleblind protein 0.0162 0.0866 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0048 0.0083 0.037
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0229 0.1045
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0206 0.1404
Trichomonas vaginalis glucosylceramidase, putative 0.028 0.1676 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0064 0.0192 0.2012
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0029 0.0035
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0206 0.218

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 uM Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine ChEMBL. 423205
IC50 (binding) = 0.8 uM Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine ChEMBL. 423205

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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