Detailed information for compound 1627634

Basic information

Technical information
  • TDR Targets ID: 1627634
  • Name: N-[(2-methoxyphenyl)methylideneamino]-2-[2-[( 2E)-2-[(2-methoxyphenyl)methylidene]hydraziny l]-2-oxoethoxy]acetamide
  • MW: 398.412 | Formula: C20H22N4O5
  • H donors: 2 H acceptors: 2 LogP: 1.98 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1/C=N/NC(=O)COCC(=O)N/N=C/c1ccccc1OC
  • InChi: 1S/C20H22N4O5/c1-27-17-9-5-3-7-15(17)11-21-23-19(25)13-29-14-20(26)24-22-12-16-8-4-6-10-18(16)28-2/h3-12H,13-14H2,1-2H3,(H,23,25)(H,24,26)/b21-11+,22-12+
  • InChiKey: WTGXBSLLROUCTE-XHQRYOPUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(2-methoxyphenyl)methylideneamino]-2-[2-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
  • N-[(2-methoxyphenyl)methyleneamino]-2-[2-[(N'E)-N'-[(2-methoxyphenyl)methylene]hydrazino]-2-oxo-ethoxy]acetamide
  • N-[(2-methoxyphenyl)methyleneamino]-2-[2-[N'-[(2-methoxyphenyl)methylene]hydrazino]-2-oxo-ethoxy]acetamide
  • N-[(2-methoxyphenyl)methyleneamino]-2-[2-[(N'E)-N'-[(2-methoxyphenyl)methylene]hydrazino]-2-oxoethoxy]acetamide
  • N-[(2-methoxyphenyl)methyleneamino]-2-[2-[N'-[(2-methoxyphenyl)methylene]hydrazino]-2-oxoethoxy]acetamide
  • 2-[2-keto-2-[(N'E)-N'-(2-methoxybenzylidene)hydrazino]ethoxy]-N-[(2-methoxybenzylidene)amino]acetamide
  • 2-[2-keto-2-[N'-(2-methoxybenzylidene)hydrazino]ethoxy]-N-[(2-methoxybenzylidene)amino]acetamide
  • N-[(2-methoxyphenyl)methylideneamino]-2-[2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-ethoxy]ethanamide
  • N-[(2-methoxyphenyl)methylideneamino]-2-[2-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-ethoxy]ethanamide
  • BAS 00298468
  • MLS000717080
  • SMR000280047

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus tumor protein p63 0.0648 0.1965 0.1965
Brugia malayi Pre-SET motif family protein 0.04 0.12 0.3004
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0082 0.022 0.0214
Schistosoma mansoni sodium/calcium exchanger 0.3251 1 1
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0082 0.022 0.022
Mycobacterium leprae Probable lipase LipE 0.0033 0.0069 0.0493
Brugia malayi CXXC zinc finger family protein 0.0035 0.0074 0.0171
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0082 0.022 0.022
Echinococcus granulosus peptidase Clp S14 family 0.0049 0.0119 0.0119
Loa Loa (eye worm) hypothetical protein 0.0058 0.0146 0.0139
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0075 0.0199 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0068 0.0176 0.7462
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0082 0.022 0.2745
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1056 0.5919
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.04 0.12 0.1194
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0013 0.0007 0.0007
Toxoplasma gondii ABC1 family protein 0.0033 0.0069 0.1285
Onchocerca volvulus 0.0058 0.0146 0.059
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1056 0.5919
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0082 0.022 0.022
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0049 0.0119 0.0905
Onchocerca volvulus 0.0095 0.0259 0.1463
Echinococcus multilocularis sodium calcium exchanger 0.3251 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0146 0.0146
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0211 0.0619 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1056 0.5919
Brugia malayi Pre-SET motif family protein 0.0058 0.0146 0.0351
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0013 0.0007 0.0007
Treponema pallidum hypothetical protein 0.0082 0.022 0.1718
Schistosoma mansoni hypothetical protein 0.0494 0.1491 0.1491
Loa Loa (eye worm) hypothetical protein 0.0033 0.0069 0.0063
Schistosoma mansoni peptidase Clp (S14 family) 0.0075 0.0199 0.0199
Brugia malayi Sodium/calcium exchanger protein 0.1301 0.398 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0075 0.0199 0.8762
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0082 0.022 0.3835
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0075 0.0199 0.0199
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0076 0.02 0.02
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.1491 0.1491
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0049 0.0119 0.1594
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0075 0.0199 0.1505
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0082 0.022 0.1162
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0033 0.0069 0.0069
Echinococcus granulosus cpg binding protein 0.0037 0.008 0.008
Brugia malayi beta-lactamase family protein 0.0033 0.0069 0.0158
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0075 0.0199 0.8762
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1056 0.5919
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0058 0.0146 0.0146
Schistosoma mansoni cellular tumor antigen P53 0.0095 0.0259 0.0259
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0075 0.0199 0.3016
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.0499 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0075 0.0199 0.336
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0146 0.0146
Echinococcus granulosus dnaJ subfamily B 0.0494 0.1491 0.1491
Schistosoma mansoni hypothetical protein 0.0082 0.022 0.022
Loa Loa (eye worm) hypothetical protein 0.0082 0.022 0.0214
Brugia malayi beta-lactamase family protein 0.0033 0.0069 0.0158
Schistosoma mansoni hypothetical protein 0.0028 0.0053 0.0053
Leishmania major hypothetical protein, conserved 0.0033 0.0069 0.5
Echinococcus multilocularis microtubule associated protein 2 0.1222 0.3739 0.3739
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.0499 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.022 0.0906
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0075 0.0199 0.0199
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0055 0.0137 0.0137
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0033 0.0069 0.0069
Loa Loa (eye worm) hypothetical protein 0.0075 0.0199 0.0192
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.1056 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.008 0.008
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0075 0.0199 0.3016
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1056 0.5919
Loa Loa (eye worm) hypothetical protein 0.0033 0.0069 0.0063
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0033 0.0069 0.0063
Echinococcus multilocularis tumor protein p63 0.0648 0.1965 0.1965
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0074 0.0067
Brugia malayi Probable ClpP-like protease 0.0075 0.0199 0.0485
Trypanosoma cruzi hypothetical protein, conserved 0.0033 0.0069 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0146 0.0146
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0058 0.0146 0.571
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0028 0.0053 0.0053
Schistosoma mansoni cpg binding protein 0.0037 0.008 0.008
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0075 0.0199 0.8762
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0033 0.0069 0.0158
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1056 0.5919
Onchocerca volvulus 0.0455 0.137 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0069 0.0063
Loa Loa (eye worm) hypothetical protein 0.0082 0.022 0.0214
Echinococcus multilocularis peptidase Clp (S14 family) 0.0049 0.0119 0.0119
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1056 0.5919
Schistosoma mansoni microtubule-associated protein tau 0.1222 0.3739 0.3739
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0069 0.1285
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0082 0.022 0.0539
Onchocerca volvulus 0.0035 0.0074 0.0037
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.0499 0.781
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0574 0.1737 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0075 0.0199 0.5
Plasmodium falciparum cation/H+ antiporter 0.0082 0.022 1
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0082 0.022 0.022
Trypanosoma cruzi hypothetical protein, conserved 0.0033 0.0069 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0574 0.1737 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.0259 0.0253
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0082 0.022 0.022
Plasmodium vivax SET domain protein, putative 0.0058 0.0146 0.571
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0058 0.0146 0.0146
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1056 0.5919
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0075 0.0199 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0075 0.0199 0.8762
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.022 0.0906
Trichomonas vaginalis set domain proteins, putative 0.0455 0.137 0.7801
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0082 0.022 0.022
Loa Loa (eye worm) hypothetical protein 0.0033 0.0069 0.0063
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.1056 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.1056 1
Schistosoma mansoni cpg binding protein 0.0035 0.0074 0.0074
Echinococcus multilocularis beta LACTamase domain containing family member 0.0033 0.0069 0.0069
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.022 0.0906
Mycobacterium leprae conserved hypothetical protein 0.0033 0.0069 0.0493
Schistosoma mansoni transcription factor LCR-F1 0.0028 0.0053 0.0053
Brugia malayi beta-lactamase 0.0033 0.0069 0.0158
Schistosoma mansoni na/ca exchanger 0.0082 0.022 0.022
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0028 0.0053 0.0053
Toxoplasma gondii manganese resistance 1 protein, putative 0.0082 0.022 1
Trypanosoma brucei hypothetical protein, conserved 0.0033 0.0069 0.5
Loa Loa (eye worm) beta-lactamase 0.0033 0.0069 0.0063
Plasmodium vivax cation/H+ antiporter, putative 0.0082 0.022 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0033 0.0069 0.0069
Loa Loa (eye worm) hypothetical protein 0.0033 0.0069 0.0063
Brugia malayi hypothetical protein 0.0028 0.0053 0.0118
Loa Loa (eye worm) solute carrier family 8 0.3251 1 1
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0082 0.022 0.0539
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.1056 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0058 0.0146 0.0146
Echinococcus granulosus microtubule associated protein 2 0.1222 0.3739 0.3739
Loa Loa (eye worm) hypothetical protein 0.0082 0.022 0.0214
Loa Loa (eye worm) hypothetical protein 0.0033 0.0069 0.0063
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0049 0.0119 0.0905
Loa Loa (eye worm) hypothetical protein 0.1301 0.398 0.3976
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0082 0.022 0.1668
Echinococcus multilocularis cpg binding protein 0.0037 0.008 0.008
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0058 0.0146 0.0146

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8114 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 52.1194 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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