Detailed information for compound 1352828

Basic information

Technical information
  • TDR Targets ID: 1352828
  • Name: N-(2,4-dimethoxyphenyl)-N'-(4-methylpyridin-2 -yl)-N-[2-oxo-2-(phenylmethylamino)ethyl]buta nediamide
  • MW: 490.551 | Formula: C27H30N4O5
  • H donors: 2 H acceptors: 4 LogP: 2.43 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1N(C(=O)CCC(=O)Nc1nccc(c1)C)CC(=O)NCc1ccccc1
  • InChi: 1S/C27H30N4O5/c1-19-13-14-28-24(15-19)30-25(32)11-12-27(34)31(22-10-9-21(35-2)16-23(22)36-3)18-26(33)29-17-20-7-5-4-6-8-20/h4-10,13-16H,11-12,17-18H2,1-3H3,(H,29,33)(H,28,30,32)
  • InChiKey: BBUFQIGQNISPOI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2,4-dimethoxyphenyl)-N'-(4-methyl-2-pyridyl)-N-[2-oxo-2-(phenylmethylamino)ethyl]butanediamide
  • N-[2-(benzylamino)-2-keto-ethyl]-N-(2,4-dimethoxyphenyl)-N'-(4-methyl-2-pyridyl)succinamide
  • MLS000121471
  • N-(Benzylcarbamoyl-methyl)-N-(2,4-dimethoxy-phenyl)-N'-(4-methyl-pyridin-2-yl)-succinamide
  • SMR000118821
  • ASN 05548832

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Schistosoma mansoni neuroligin 3 (S09 family) 0.0152 0.1576 0.1576
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Loa Loa (eye worm) hypothetical protein 0.0012 0.0001 0.0001
Trichomonas vaginalis spcc417.12 protein, putative 0.0152 0.1576 1
Loa Loa (eye worm) carboxylesterase 0.0152 0.1576 0.1576
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Loa Loa (eye worm) carboxylesterase 0.0901 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Echinococcus granulosus BC026374 protein S09 family 0.0152 0.1576 0.1576
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.0108 0.0108
Onchocerca volvulus 0.0152 0.1576 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0152 0.1576 0.1576
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0012 0.0001 0.0001
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Entamoeba histolytica hypothetical protein 0.003 0.02 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.0153 0.7623
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0484 0.0484
Schistosoma mansoni fkbp-rapamycin associated protein 0.0012 0.0001 0.0001
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0012 0.0001 0.0001
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0022 0.0108 0.0108
Onchocerca volvulus 0.0152 0.1576 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0022 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0026 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0152 0.1576 0.1576
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Loa Loa (eye worm) hypothetical protein 0.0152 0.1576 0.1576
Brugia malayi Carboxylesterase family protein 0.0152 0.1576 0.1576
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.02 0.02
Loa Loa (eye worm) acetylcholinesterase 1 0.0901 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0017 0.0101
Echinococcus multilocularis serine protein kinase ATM 0.003 0.02 0.02
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0484 0.0484
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0022 0.0108 0.0108
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0022 0.0108 0.5386
Mycobacterium ulcerans carboxylesterase, LipT 0.0152 0.1576 0.5
Schistosoma mansoni gliotactin 0.0152 0.1576 0.1576
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Echinococcus granulosus carboxylesterase 5A 0.0901 1 1
Loa Loa (eye worm) carboxylesterase 0.0152 0.1576 0.1576
Loa Loa (eye worm) hypothetical protein 0.0152 0.1576 0.1576
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0901 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Echinococcus multilocularis neuroligin 0.0152 0.1576 0.1576
Loa Loa (eye worm) hypothetical protein 0.0014 0.0017 0.0017
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.0108 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0017 0.0101
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0484 0.0484
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.0108 0.0108
Giardia lamblia GTOR 0.0022 0.0108 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.02 0.02
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.0108 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Echinococcus multilocularis para nitrobenzyl esterase 0.0152 0.1576 0.1576
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0108 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Echinococcus granulosus acetylcholinesterase 0.0901 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0152 0.1576 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0152 0.1576 1
Onchocerca volvulus 0.0152 0.1576 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0022 0.0108 0.0108
Echinococcus multilocularis acetylcholinesterase 0.0901 1 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0109 0.541
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0484 0.0484
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0152 0.1576 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0152 0.1576 0.1576
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.0108 0.4987
Loa Loa (eye worm) hypothetical protein 0.0152 0.1576 0.1576
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0152 0.1576 0.1576
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0108 0.0108
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0484 0.0484
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0484 0.0484
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0108 0.0108
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0022 0.0108 0.0108
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.02 0.1263
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0152 0.1576 0.5
Echinococcus multilocularis acetylcholinesterase 0.0901 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0022 0.0108 0.5386
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0152 0.1576 0.1576
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0109 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.02 1
Brugia malayi Carboxylesterase family protein 0.0152 0.1576 0.1576
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0022 0.0108 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0022 0.0108 0.0108
Echinococcus granulosus serine protein kinase ATM 0.003 0.02 0.02
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0152 0.1576 0.1576
Brugia malayi hypothetical protein 0.0152 0.1576 0.1576
Loa Loa (eye worm) hypothetical protein 0.0901 1 1
Brugia malayi Carboxylesterase family protein 0.0901 1 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.0108 0.4987
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0012 0.0001 0.0001
Echinococcus granulosus neuroligin 0.0152 0.1576 0.1576
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Echinococcus granulosus para nitrobenzyl esterase 0.0152 0.1576 0.1576
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Echinococcus granulosus acetylcholinesterase 0.0901 1 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0108 0.5386
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0484 0.0484
Loa Loa (eye worm) hypothetical protein 0.0152 0.1576 0.1576
Toxoplasma gondii FATC domain-containing protein 0.003 0.02 1
Onchocerca volvulus 0.0152 0.1576 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.1576 0.1576
Brugia malayi Carboxylesterase family protein 0.0152 0.1576 0.1576
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0108 0.068
Schistosoma mansoni acetylcholinesterase 0.0152 0.1576 0.1576
Loa Loa (eye worm) hypothetical protein 0.0152 0.1576 0.1576
Trypanosoma cruzi target of rapamycin kinase 3 0.0022 0.0108 0.5386
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.02 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0152 0.1576 0.1576
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.0108 0.4987
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0022 0.0108 0.5386
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0152 0.1576 0.1576
Echinococcus multilocularis carboxylesterase 5A 0.0901 1 1
Onchocerca volvulus 0.0152 0.1576 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0484 0.0484
Brugia malayi Carboxylesterase family protein 0.0152 0.1576 0.1576
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.0108 0.4987
Loa Loa (eye worm) hypothetical protein 0.0901 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0484 0.0484

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4654 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) 1.6511 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) 2.2387 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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