Detailed information for compound 988549

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.187 | Formula: C12H12IN9O2
  • H donors: 1 H acceptors: 5 LogP: 1.85 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [N-]=[N+]=Nc1ccc(cc1I)C(=O)NCc1nnnn1C(=O)N(C)C
  • InChi: 1S/C12H12IN9O2/c1-21(2)12(24)22-10(17-19-20-22)6-15-11(23)7-3-4-9(16-18-14)8(13)5-7/h3-5H,6H2,1-2H3,(H,15,23)
  • InChiKey: QJNXEOBTVAWQME-UHFFFAOYSA-N  

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 Anandamide amidohydrolase Starlite/ChEMBL References
Homo sapiens diacylglycerol lipase, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi amidase Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Schistosoma japonicum ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma mansoni amidase Get druggable targets OG5_127783 All targets in OG5_127783
Leishmania donovani Lipase (class 3), putative Get druggable targets OG5_129115 All targets in OG5_129115
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Brugia malayi Lipase family protein Get druggable targets OG5_129115 All targets in OG5_129115
Trichomonas vaginalis lipase containing protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Loa Loa (eye worm) lipase Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma brucei lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta Get druggable targets OG5_129115 All targets in OG5_129115
Echinococcus granulosus sn1 specific diacylglycerol lipase beta Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma congolense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Leishmania major hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma congolense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma mansoni fatty-acid amide hydrolase Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_129115 All targets in OG5_129115
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Trichomonas vaginalis lipase containing protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Trypanosoma brucei gambiense lipase domain protein, putative Get druggable targets OG5_129115 All targets in OG5_129115
Onchocerca volvulus Get druggable targets OG5_129115 All targets in OG5_129115

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Anandamide amidohydrolase   579 aa 499 aa 24.6 %
Echinococcus multilocularis fatty acid amide hydrolase 1 Anandamide amidohydrolase   579 aa 470 aa 28.3 %
Echinococcus granulosus fatty acid amide hydrolase 1 Anandamide amidohydrolase   579 aa 470 aa 28.7 %
Onchocerca volvulus Anandamide amidohydrolase   579 aa 539 aa 34.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0052 0.1405 0.2237
Trypanosoma brucei lipase domain protein, putative 0.0173 0.5983 1
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.5983 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0052 0.1405 0.2237
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0668 0.1116
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.4098 0.4098
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0173 0.5983 0.9527
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0052 0.1405 0.2348
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0344 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.1164 0.1164
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.1164 0.1164
Brugia malayi hypothetical protein 0.0024 0.0344 0.0575
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.1164 0.1854
Leishmania major hypothetical protein, conserved 0.0173 0.5983 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.1164 0.1854
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.1164 0.1946
Brugia malayi hypothetical protein 0.0016 0.0018 0.003
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0344 0.5
Echinococcus multilocularis geminin 0.0163 0.5605 0.8925
Brugia malayi MH2 domain containing protein 0.0115 0.3779 0.6316
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0181 0.628 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0052 0.1405 0.2237
Brugia malayi Lipase family protein 0.0173 0.5983 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.4098 0.6849
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0181 0.628 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.4098 0.6526
Loa Loa (eye worm) hypothetical protein 0.0048 0.1243 0.2077
Trichomonas vaginalis lipase containing protein, putative 0.0173 0.5983 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0052 0.1405 0.1405
Brugia malayi amidase 0.0123 0.4098 0.6849
Schistosoma mansoni hypothetical protein 0.0163 0.5605 0.5605
Loa Loa (eye worm) hypothetical protein 0.0046 0.1164 0.1946
Loa Loa (eye worm) lipase 0.0173 0.5983 1
Trypanosoma brucei lipase domain protein, putative 0.0173 0.5983 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1243 0.2077
Echinococcus granulosus geminin 0.0163 0.5605 0.8925
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.1164 0.1164
Brugia malayi mbt repeat family protein 0.0046 0.1164 0.1946
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.3779 0.6316
Loa Loa (eye worm) hypothetical protein 0.0024 0.0344 0.0575
Loa Loa (eye worm) hypothetical protein 0.0052 0.1405 0.2348
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1243 0.2077
Schistosoma mansoni amidase 0.0123 0.4098 0.4098
Schistosoma mansoni hypothetical protein 0.0033 0.0668 0.0668
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.3779 0.6316
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0173 0.5983 0.9527
Trypanosoma cruzi hypothetical protein, conserved 0.0173 0.5983 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0668 0.1116
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.4098 0.6526
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0344 0.5
Onchocerca volvulus 0.0173 0.5983 1
Brugia malayi mbt repeat family protein 0.0046 0.1164 0.1946
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.1164 0.1854
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.4098 0.6526
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.1164 0.1854
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.4098 0.6526
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0344 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1243 0.2077
Echinococcus multilocularis histone acetyltransferase MYST2 0.0052 0.1405 0.2237
Trichomonas vaginalis lipase containing protein, putative 0.0173 0.5983 0.5
Loa Loa (eye worm) MBCTL1 0.0052 0.1405 0.2348
Schistosoma mansoni hypothetical protein 0.0163 0.5605 0.5605

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.023 uM Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 mins ChEMBL. 17452063
IC50 (binding) = 0.13 uM Inhibition of human recombinant DAGLalpha mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in COS cells after 20 mins ChEMBL. 17452063

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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