Detailed information for compound 1125470

Basic information

Technical information
  • TDR Targets ID: 1125470
  • Name: 2-(4-methoxyphenyl)-N-[2-(4-pyrimidin-2-ylpip erazine-1-carbonyl)-1-benzofuran-3-yl]acetami de
  • MW: 471.508 | Formula: C26H25N5O4
  • H donors: 1 H acceptors: 4 LogP: 3.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CC(=O)Nc1c(oc2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1
  • InChi: 1S/C26H25N5O4/c1-34-19-9-7-18(8-10-19)17-22(32)29-23-20-5-2-3-6-21(20)35-24(23)25(33)30-13-15-31(16-14-30)26-27-11-4-12-28-26/h2-12H,13-17H2,1H3,(H,29,32)
  • InChiKey: LUZYIYIETOCALJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-methoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzofuran-3-yl]acetamide
  • 2-(4-methoxyphenyl)-N-[2-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3-benzofuranyl]acetamide
  • 2-(4-methoxyphenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl-1-benzofuran-3-yl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
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
Trichomonas vaginalis glucosylceramidase, putative 0.0298 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1486 0.2701
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.1233 0.3045
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.1233 0.3045
Trypanosoma brucei oligopeptidase b 0.0065 0.1043 0.2575
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.6062 0.6062
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0065 0.1043 0.1332
Loa Loa (eye worm) prolyl oligopeptidase 0.0181 0.5502 0.5502
Brugia malayi TAR-binding protein 0.0076 0.1486 0.1486
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1486 0.2701
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.6062 0.6062
Mycobacterium tuberculosis Probable peptidase 0.0065 0.1043 0.1332
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0181 0.5502 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0065 0.1043 0.2575
Loa Loa (eye worm) RNA binding protein 0.0076 0.1486 0.1486
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0181 0.5502 0.9076
Plasmodium vivax hypothetical protein, conserved 0.0038 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0181 0.5502 1
Toxoplasma gondii prolyl endopeptidase 0.0143 0.405 1
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0065 0.1043 0.2575
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.1233 0.2241
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0116 0.3017 0.3854
Brugia malayi MH2 domain containing protein 0.0138 0.3842 0.3842
Trichomonas vaginalis glucosylceramidase, putative 0.0298 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.1233 0.2241
Trypanosoma cruzi prolyl endopeptidase 0.0143 0.405 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.1233 0.3045
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0065 0.1043 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0065 0.1043 0.2575
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1486 0.1486
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0143 0.405 0.7361
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.6062 0.6062
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0065 0.1043 0.2575
Brugia malayi hypothetical protein 0.0043 0.02 0.02
Onchocerca volvulus Prolyl endopeptidase homolog 0.0143 0.405 0.6681
Echinococcus multilocularis prolyl endopeptidase 0.0143 0.405 0.7361
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.1233 0.2241
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.6062 0.6062
Trypanosoma cruzi oligopeptidase b 0.0065 0.1043 0.2575
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.1233 0.3045
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0298 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0298 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.1233 0.3045
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0242 0.7827 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0143 0.405 0.7361
Onchocerca volvulus Glucosylceramidase homolog 0.0196 0.6062 1
Trichomonas vaginalis glucosylceramidase, putative 0.0206 0.6466 0.6466
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.6062 0.6062
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1486 0.2701
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.3842 0.3842
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0065 0.1043 1
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.3842 0.3842
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1486 0.1486
Trichomonas vaginalis glucosylceramidase, putative 0.0298 1 1
Brugia malayi RNA binding protein 0.0076 0.1486 0.1486
Loa Loa (eye worm) hypothetical protein 0.0043 0.02 0.02
Brugia malayi prolyl oligopeptidase family protein 0.0181 0.5502 0.5502
Trypanosoma brucei prolyl endopeptidase 0.0143 0.405 1
Trichomonas vaginalis glucosylceramidase, putative 0.0298 1 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.405 0.405
Brugia malayi prolyl oligopeptidase family protein 0.007 0.1233 0.1233
Leishmania major oligopeptidase b 0.0065 0.1043 0.2575
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1486 0.2701
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1486 0.1486
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0181 0.5502 1
Trypanosoma cruzi oligopeptidase b 0.0065 0.1043 0.2575
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.6062 0.6062
Brugia malayi prolyl oligopeptidase family protein 0.0143 0.405 0.405
Trichomonas vaginalis glucosylceramidase, putative 0.0206 0.6466 0.6466
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1486 0.2701
Trichomonas vaginalis glucosylceramidase, putative 0.0298 1 1
Echinococcus granulosus prolyl endopeptidase 0.0143 0.405 0.7361
Trichomonas vaginalis glucosylceramidase, putative 0.0196 0.6062 0.6062
Echinococcus granulosus tar DNA binding protein 0.0076 0.1486 0.2701
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1486 0.2701
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.1233 0.3045
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0065 0.1043 0.2575
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0143 0.405 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.1995 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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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