Detailed information for compound 890786

Basic information

Technical information
  • TDR Targets ID: 890786
  • Name: (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]p iperazin-1-yl]methanone
  • MW: 355.388 | Formula: C19H21N3O4
  • H donors: 0 H acceptors: 3 LogP: 2.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1ccccc1[N+](=O)[O-]
  • InChi: 1S/C19H21N3O4/c1-26-17-7-4-6-15(13-17)19(23)21-11-9-20(10-12-21)14-16-5-2-3-8-18(16)22(24)25/h2-8,13H,9-12,14H2,1H3
  • InChiKey: UXAYPTFJHVQVRI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3-methoxyphenyl)-[4-[(2-nitrophenyl)methyl]-1-piperazinyl]methanone
  • (3-methoxyphenyl)-[4-(2-nitrobenzyl)piperazin-1-yl]methanone
  • 1-({2-nitrophenyl}methyl)-4-{[3-(methyloxy)phenyl]carbonyl}piperazine
  • MLS000703847
  • SMR000226181
  • Oprea1_310556
  • Oprea1_757360
  • STK138893

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
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
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 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
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
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 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
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
Schistosoma mansoni chromobox protein 0.0084 0.0081 0.3259
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.001 0.0147
Loa Loa (eye worm) hypothetical protein 0.0047 0.003 0.0832
Echinococcus multilocularis geminin 0.0205 0.0249 1
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.7212 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.0455 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0012 0.0346
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0029 0.0004 0.5
Schistosoma mansoni chromobox protein 0.0084 0.0081 0.3259
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0455 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.001 0.0147
Loa Loa (eye worm) hypothetical protein 0.0036 0.0014 0.0333
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0455 1
Brugia malayi Pre-SET motif family protein 0.0251 0.0314 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.0455 1
Brugia malayi Heterochromatin protein 1 0.0084 0.0081 0.2493
Brugia malayi chromobox protein homolog 3 0.0047 0.003 0.0832
Echinococcus granulosus chromobox protein 1 0.0084 0.0081 0.3154
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0455 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0015 0.0375
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0035 0.0682
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.0033 0.134
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0014 0.0569
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.0455 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0014 0.0569
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.003 0.0409
Plasmodium falciparum flap endonuclease 1 0.0029 0.0004 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0081 0.2493
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0455 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0081 0.1712
Echinococcus multilocularis chromobox protein 1 0.0084 0.0081 0.3154
Echinococcus granulosus chromobox protein 1 0.0084 0.0081 0.3154
Schistosoma mansoni hypothetical protein 0.0205 0.0249 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0455 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0455 1
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.7212 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0014 0.0422
Brugia malayi Pre-SET motif family protein 0.0036 0.0014 0.0333
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0035 0.0682
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0014 1
Onchocerca volvulus 0.0286 0.0362 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0014 0.0569
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.003 0.0572
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0455 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0014 0.0422
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0014 0.0422
Echinococcus granulosus geminin 0.0205 0.0249 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0035 0.0553
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0081 0.1712
Plasmodium vivax SET domain protein, putative 0.0036 0.0014 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0314 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0029 0.0004 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0249 1
Onchocerca volvulus 0.005 0.0033 0.0516
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0029 0.0004 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.0455 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0362 0.7937
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.0455 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.0081 0.3154
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.003 0.0572

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3078 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) 11.2202 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) = 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) 15.8489 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
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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