Detailed information for compound 1268790

Basic information

Technical information
  • TDR Targets ID: 1268790
  • Name: 3-(4-methoxyphenyl)-1-(2-methylbutan-2-yl)-4- (phenylmethyl)piperazine-2,5-dione
  • MW: 380.48 | Formula: C23H28N2O3
  • H donors: 0 H acceptors: 2 LogP: 3.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(N1CC(=O)N(C(C1=O)c1ccc(cc1)OC)Cc1ccccc1)(C)C
  • InChi: 1S/C23H28N2O3/c1-5-23(2,3)25-16-20(26)24(15-17-9-7-6-8-10-17)21(22(25)27)18-11-13-19(28-4)14-12-18/h6-14,21H,5,15-16H2,1-4H3
  • InChiKey: FHELSWDWKFGFTP-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1,1-dimethylpropyl)-3-(4-methoxyphenyl)-4-(phenylmethyl)piperazine-2,5-dione
  • 1-tert-amyl-4-(benzyl)-3-(4-methoxyphenyl)piperazine-2,5-quinone
  • 4-Benzyl-1-(1,1-dimethyl-propyl)-3-(4-methoxy-phenyl)-piperazine-2,5-dione
  • MLS000032750
  • SMR000004433
  • ASN 05338760
  • Oprea1_358739
  • Oprea1_197756

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative 0.0017 0 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 1 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0017 0 0.5
Brugia malayi jmjC domain containing protein 0.0031 0.2729 0.1302
Trichomonas vaginalis conserved hypothetical protein 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.2328 0.2558
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 1 1
Brugia malayi jmjC domain containing protein 0.0029 0.2328 0.0823
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 1 1
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative 0.0017 0 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 1 0.5
Onchocerca volvulus 0.0026 0.164 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0026 0.164 0.1802
Loa Loa (eye worm) hypothetical protein 0.0044 0.5057 0.5556
Echinococcus multilocularis lysine specific demethylase 6a 0.0029 0.2328 0.0823
Brugia malayi jmjC domain containing protein 0.0031 0.2729 0.1302
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative 0.0017 0 0.5
Echinococcus granulosus lysine specific demethylase 6a 0.0029 0.2328 0.0823
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0029 0.2328 0.0823
Entamoeba histolytica hypothetical protein, conserved 0.0017 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0017 0 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 1 0.5
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative 0.0017 0 0.5
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative 0.0017 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0017 0 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.9102 1
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative 0.0017 0 0.5
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative 0.0017 0 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 89.1251 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) 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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