Detailed information for compound 1627450

Basic information

Technical information
  • TDR Targets ID: 1627450
  • Name: N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyp henyl]methylideneamino]pyridine-4-carboxamide
  • MW: 418.445 | Formula: C23H22N4O4
  • H donors: 2 H acceptors: 3 LogP: 2.37 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1COc1ccc(cc1)NC(=O)C)/C=N/NC(=O)c1ccncc1
  • InChi: 1S/C23H22N4O4/c1-16(28)26-20-4-6-21(7-5-20)31-15-19-13-17(3-8-22(19)30-2)14-25-27-23(29)18-9-11-24-12-10-18/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29)/b25-14+
  • InChiKey: RLTWKIYZXUSXFC-AFUMVMLFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxy-phenyl]methyleneamino]pyridine-4-carboxamide
  • N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyleneamino]-4-pyridinecarboxamide
  • N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxy-benzylidene]amino]isonicotinamide
  • N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxy-phenyl]methylideneamino]pyridine-4-carboxamide
  • STOCK2S-06759
  • MLS001047159
  • N-(4-{2-Methoxy-5-[(pyridine-4-carbonyl)-hydrazonomethyl]-benzyloxy}-phenyl)-acetamide
  • SMR000427530

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.007 0.0553 0.0553
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.007 0.0553 0.0552
Trichomonas vaginalis PIKK family atypical protein kinase 0.0809 0.7412 0.7261
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.1087 1 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0206 0.1812 0.1332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0587 0.5354 0.5082
Loa Loa (eye worm) hypothetical protein 0.0135 0.116 0.1159
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.007 0.0553 0.0552
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0206 0.1812 0.1811
Mycobacterium tuberculosis Conserved hypothetical protein 0.007 0.0553 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0865 0.7934 0.7813
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0206 0.1812 0.1624
Loa Loa (eye worm) phosphatidylinositol 3 0.007 0.0553 0.0552
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0866 0.7942 0.7822
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.007 0.0553 0.0553
Trichomonas vaginalis PIKK family atypical protein kinase 0.065 0.5936 0.5698
Echinococcus granulosus geminin 0.0205 0.1802 0.1801
Onchocerca volvulus 0.0182 0.1597 1
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.007 0.0553 0.0552
Trichomonas vaginalis PIKK family atypical protein kinase 0.0586 0.5346 0.5074
Onchocerca volvulus 0.007 0.0553 0.2399
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0159 0.1378 0.1377
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.007 0.0553 0.006
Trichomonas vaginalis PIKK family atypical protein kinase 0.0643 0.5876 0.5634
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.007 0.0553 0.0552
Echinococcus multilocularis serine protein kinase ATM 0.0206 0.1812 0.1811
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.1087 1 1
Plasmodium falciparum phosphatidylinositol 3-kinase 0.007 0.0553 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0365 0.3288 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.065 0.5936 0.5698
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0365 0.3288 0.2895
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0365 0.3288 0.3287
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.203 0.1563
Trichomonas vaginalis PIKK family atypical protein kinase 0.1087 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.007 0.0553 0.0552
Loa Loa (eye worm) hypothetical protein 0.007 0.0553 0.0552
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.007 0.0553 0.0337
Brugia malayi hypothetical protein 0.0182 0.1597 0.1597
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0365 0.3288 0.3135
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.007 0.0553 0.0553
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0365 0.3288 0.2895
Mycobacterium leprae conserved hypothetical protein 0.007 0.0553 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0365 0.3288 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.0206 0.1812 0.1332
Giardia lamblia GTOR 0.1087 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0365 0.3288 0.2895
Plasmodium falciparum phosphatidylinositol 3- and 4-kinase, putative 0.007 0.0553 0.5
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0206 0.1812 0.1332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0865 0.7934 0.7813
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0365 0.3288 0.2895
Onchocerca volvulus 0.007 0.0553 0.2399
Echinococcus granulosus cpg binding protein 0.0037 0.0242 0.0241
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.007 0.0553 0.006
Trichomonas vaginalis PIKK family atypical protein kinase 0.0706 0.6457 0.625
Loa Loa (eye worm) hypothetical protein 0.0222 0.196 0.1959
Trichomonas vaginalis PIKK family atypical protein kinase 0.0135 0.116 0.0642
Brugia malayi FAT domain containing protein 0.0159 0.1378 0.1378
Trichomonas vaginalis PIKK family atypical protein kinase 0.0292 0.2611 0.2178
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.007 0.0553 0.0337
Trichomonas vaginalis PIKK family atypical protein kinase 0.0643 0.5876 0.5634
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.1087 1 1
Plasmodium vivax hypothetical protein, conserved 0.007 0.0553 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.1087 1 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0206 0.1812 0.1811
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.007 0.0553 0.0552
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0365 0.3288 0.3288
Loa Loa (eye worm) phosphatidylinositol kinase 0.007 0.0553 0.0552
Schistosoma mansoni cpg binding protein 0.0037 0.0242 0.0019
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.007 0.0553 0.0552
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0514 0.4677 0.4366
Plasmodium falciparum phosphatidylinositol 4-kinase 0.007 0.0553 0.5
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.007 0.0553 0.0552
Trichomonas vaginalis PIKK family atypical protein kinase 0.0865 0.7934 0.7813
Trichomonas vaginalis PIKK family atypical protein kinase 0.0928 0.8523 0.8437
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.007 0.0553 0.0552
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.007 0.0553 0.0553
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.007 0.0553 0.006
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.1087 1 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0365 0.3288 0.2895
Plasmodium vivax phosphatidylinositol 3- and 4-kinase, putative 0.007 0.0553 0.5
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.007 0.0553 0.0552
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.007 0.0553 0.006
Trichomonas vaginalis PIKK family atypical protein kinase 0.0587 0.5354 0.5082
Trichomonas vaginalis PIKK family atypical protein kinase 0.0865 0.7934 0.7813
Schistosoma mansoni hypothetical protein 0.0205 0.1802 0.1615
Trichomonas vaginalis PIKK family atypical protein kinase 0.0365 0.3288 0.2895
Schistosoma mansoni fkbp-rapamycin associated protein 0.0206 0.1812 0.1624
Schistosoma mansoni hypothetical protein 0.0159 0.1378 0.1181
Trichomonas vaginalis PIKK family atypical protein kinase 0.0587 0.5354 0.5082
Trichomonas vaginalis PIKK family atypical protein kinase 0.0809 0.7412 0.7261
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.007 0.0553 0.0553
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.007 0.0553 0.0552
Schistosoma mansoni phosphatidylinositol 4-kinase 0.007 0.0553 0.0337
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.1087 1 1
Entamoeba histolytica protein kinase rad3, putative 0.0206 0.1812 0.1332
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.007 0.0553 0.0552
Toxoplasma gondii FATC domain-containing protein 0.0206 0.1812 0.1883
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0135 0.116 0.0642
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.007 0.0553 0.006
Schistosoma mansoni hypothetical protein 0.007 0.0553 0.0337
Trichomonas vaginalis PIKK family atypical protein kinase 0.0809 0.7412 0.7261
Trichomonas vaginalis PIKK family atypical protein kinase 0.0206 0.1812 0.1332
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.007 0.0553 0.0552
Echinococcus multilocularis 0.007 0.0553 0.0552
Trichomonas vaginalis conserved hypothetical protein 0.0135 0.116 0.0642
Loa Loa (eye worm) hypothetical protein 0.0206 0.1812 0.1811
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0159 0.1378 0.1377
Trichomonas vaginalis PIKK family atypical protein kinase 0.0865 0.7934 0.7813
Trichomonas vaginalis PIKK family atypical protein kinase 0.0587 0.5354 0.5082
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.1087 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0586 0.5346 0.5074
Schistosoma mansoni cpg binding protein 0.0037 0.0242 0.0019
Trichomonas vaginalis PIKK family atypical protein kinase 0.0206 0.1812 0.1332
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0206 0.1812 0.1332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0365 0.3288 0.2895
Leishmania major phosphatidylinositol 3-kinase, putative 0.0365 0.3288 0.2895
Trichomonas vaginalis PIKK family atypical protein kinase 0.1087 1 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.007 0.0553 0.0552
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.007 0.0553 0.5
Schistosoma mansoni phosphatidylinositol 4-kinase 0.007 0.0553 0.0337
Loa Loa (eye worm) phosphatidylinositol 3 0.0365 0.3288 0.3287
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0206 0.1812 0.1812
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.007 0.0553 0.0553
Loa Loa (eye worm) hypothetical protein 0.0182 0.1597 0.1596
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0452 0.4096 0.375
Loa Loa (eye worm) hypothetical protein 0.007 0.0553 0.0552
Echinococcus multilocularis cpg binding protein 0.0037 0.0242 0.0241
Trichomonas vaginalis PIKK family atypical protein kinase 0.0365 0.3288 0.2895
Loa Loa (eye worm) phosphatidylinositol 3 0.1087 1 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.007 0.0553 0.0337
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.007 0.0553 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0159 0.1378 0.0873
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.1087 1 1
Plasmodium vivax hypothetical protein 0.007 0.0553 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.0224 0.0224
Trichomonas vaginalis PIKK family atypical protein kinase 0.0809 0.7412 0.7261
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.007 0.0553 0.0337
Echinococcus granulosus serine protein kinase ATM 0.0206 0.1812 0.1811
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.007 0.0553 0.5
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0365 0.3288 0.3287
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.007 0.0553 0.0553
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.007 0.0553 0.0552
Trichomonas vaginalis PIKK family atypical protein kinase 0.0809 0.7412 0.7261
Trichomonas vaginalis PIKK family atypical protein kinase 0.065 0.5936 0.5698
Trichomonas vaginalis PIKK family atypical protein kinase 0.0809 0.7412 0.7261
Schistosoma mansoni phosphatidylinositol 3-kinase class 0.007 0.0553 0.0337
Trichomonas vaginalis PIKK family atypical protein kinase 0.0586 0.5346 0.5074
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.1087 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0866 0.7942 0.7822
Loa Loa (eye worm) hypothetical protein 0.0229 0.203 0.2029
Loa Loa (eye worm) phosphatidylinositol 3 0.007 0.0553 0.0552
Loa Loa (eye worm) hypothetical protein 0.0159 0.1378 0.1377
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0206 0.1812 0.1812
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0585 0.0369
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.1087 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1087 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.007 0.0553 0.0552
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.007 0.0553 0.0552
Echinococcus multilocularis Zinc finger, PHD finger 0.007 0.0553 0.0552
Loa Loa (eye worm) phosphatidylinositol 3 0.007 0.0553 0.0552
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0224 0.0223
Entamoeba histolytica hypothetical protein 0.0206 0.1812 0.1332
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0229 0.203 0.22
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.1087 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1802 0.1615
Trichomonas vaginalis PIKK family atypical protein kinase 0.0729 0.6675 0.6481
Trichomonas vaginalis PIKK family atypical protein kinase 0.0809 0.7412 0.7261
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0206 0.1812 0.1332
Echinococcus multilocularis geminin 0.0205 0.1802 0.1801
Trypanosoma cruzi target of rapamycin kinase 3 0.0866 0.7942 0.7822
Toxoplasma gondii target of rapamycin (TOR), putative 0.0809 0.7412 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6626 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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

No literature references available for this target.

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