Detailed information for compound 1672547

Basic information

Technical information
  • TDR Targets ID: 1672547
  • Name: 3-[[4-(3,5-dimethylpiperidine-1-carbonyl)phen yl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-e ne-1,2-dione
  • MW: 395.495 | Formula: C23H29N3O3
  • H donors: 1 H acceptors: 3 LogP: 3.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CC(C)CN(C1)C(=O)c1ccc(cc1)CNC1=C(C(=O)C1=O)N1CCCC1
  • InChi: 1S/C23H29N3O3/c1-15-11-16(2)14-26(13-15)23(29)18-7-5-17(6-8-18)12-24-19-20(22(28)21(19)27)25-9-3-4-10-25/h5-8,15-16,24H,3-4,9-14H2,1-2H3
  • InChiKey: XBQRYSUYWYGGDT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylamino]-4-pyrrolidin-1-yl-cyclobut-3-ene-1,2-dione
  • 3-[[4-[(3,5-dimethyl-1-piperidinyl)-oxomethyl]phenyl]methylamino]-4-1-pyrrolidinylcyclobut-3-ene-1,2-dione
  • 3-[[4-(3,5-dimethylpiperidine-1-carbonyl)benzyl]amino]-4-pyrrolidin-1-yl-cyclobut-3-ene-1,2-quinone
  • 3-[[4-(3,5-dimethylpiperidin-1-yl)carbonylphenyl]methylamino]-4-pyrrolidin-1-yl-cyclobut-3-ene-1,2-dione
  • 3-({4-[(3,5-dimethylpiperidin-1-yl)carbonyl]benzyl}amino)-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
  • MLS000660603
  • SMR000310122

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni smad 0.0007 0.0011 0.0316
Echinococcus multilocularis segment polarity protein dishevelled 0.0007 0.0015 0.0384
Trichomonas vaginalis ribokinase, putative 0.0061 0.0353 1
Schistosoma mansoni z-protein (S1r protein) 0.0007 0.0015 0.0429
Brugia malayi ImpB/MucB/SamB family protein 0.0015 0.0061 0.006
Echinococcus multilocularis dna polymerase eta 0.0015 0.0061 0.1695
Schistosoma mansoni regulator of G protein signaling 0.0007 0.0015 0.0429
Leishmania major tagatose-6-phosphate kinase-like protein 0.0061 0.0353 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0015 0.0061 0.1695
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0061 0.09
Echinococcus multilocularis regulator of G protein signaling 7 0.0007 0.0015 0.0384
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0061 0.09
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0061 0.0353 1
Echinococcus multilocularis Smad4 0.0007 0.0011 0.0271
Loa Loa (eye worm) hypothetical protein 0.1598 1 1
Echinococcus multilocularis ribokinase 0.0061 0.0353 1
Mycobacterium tuberculosis Ribokinase RbsK 0.0061 0.0353 1
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0007 0.0015 0.0013
Echinococcus granulosus ribokinase 0.0061 0.0353 1
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0353 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0015 0.0061 0.1695
Mycobacterium tuberculosis Adenosine kinase 0.0061 0.0353 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0015 0.0061 0.1695
Schistosoma mansoni ras GTP exchange factor 0.0005 0.0002 0.0046
Trypanosoma brucei ribokinase, putative 0.0061 0.0353 1
Mycobacterium leprae Probable adenosine kinase adk 0.0061 0.0353 0.5
Echinococcus multilocularis dna polymerase kappa 0.0015 0.0061 0.1695
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0061 0.0353 1
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0061 0.0353 1
Echinococcus granulosus dna polymerase kappa 0.0015 0.0061 0.1695
Echinococcus granulosus Pleckstrin G protein interacting region 0.0007 0.0015 0.0384
Trypanosoma cruzi adenosine kinase, putative 0.0061 0.0353 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0015 0.0061 0.1695
Trypanosoma cruzi ribokinase, putative 0.0061 0.0353 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0616 0.0614
Echinococcus granulosus segment polarity protein dishevelled 0.0007 0.0015 0.0384
Schistosoma mansoni smad1 5 8 and 0.0007 0.0011 0.0316
Loa Loa (eye worm) hypothetical protein 0.0007 0.0015 0.0013
Echinococcus granulosus regulator of G protein signaling 7 0.0007 0.0015 0.0384
Loa Loa (eye worm) MH2 domain-containing protein 0.0007 0.0011 0.001
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0061 0.0353 1
Leishmania major ribokinase, putative 0.0061 0.0353 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0061 0.09
Onchocerca volvulus Huntingtin homolog 0.0103 0.0616 0.0614
Schistosoma mansoni adenosine kinase 0.0061 0.0353 1
Schistosoma mansoni dep domain containing protein 0.0007 0.0015 0.0429
Loa Loa (eye worm) hypothetical protein 0.0061 0.0353 0.0351
Schistosoma mansoni adenosine kinase 0.0061 0.0353 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0061 0.09
Echinococcus granulosus regulator of G protein signaling 7 0.0007 0.0015 0.0384
Trypanosoma brucei ribokinase, putative 0.0061 0.0353 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0061 0.09
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0061 0.1695
Trichomonas vaginalis ribokinase, putative 0.0061 0.0353 1
Trypanosoma brucei adenosine kinase, putative 0.0061 0.0353 1
Leishmania major adenosine kinase-like protein 0.0061 0.0353 1
Entamoeba histolytica kinase, PfkB family 0.0061 0.0353 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0015 0.0061 0.1695
Echinococcus granulosus adenosine kinase 0.0061 0.0353 1
Brugia malayi N-terminal motif family protein 0.0152 0.0923 0.0921
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0061 0.1695
Echinococcus multilocularis adenosine kinase 0.0061 0.0353 1
Brugia malayi Ribokinase 0.0061 0.0353 0.0351
Loa Loa (eye worm) hypothetical protein 0.0152 0.0923 0.0921
Echinococcus granulosus dna polymerase eta 0.0015 0.0061 0.1695
Brugia malayi hypothetical protein 0.0007 0.0015 0.0013
Brugia malayi MH1 domain containing protein 0.0007 0.0011 0.001
Onchocerca volvulus Huntingtin homolog 0.0103 0.0616 0.0614
Schistosoma mansoni dishevelled 0.0007 0.0015 0.0429
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0007 0.0011 0.0316
Toxoplasma gondii kinase, pfkB family protein 0.0061 0.0353 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0152 0.0923 0.0921
Onchocerca volvulus Putative pyridoxal kinase 0.0061 0.0353 0.0351
Onchocerca volvulus 0.1598 1 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0616 0.0614
Brugia malayi DIX domain containing protein 0.0007 0.0015 0.0013
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0005 0.0002 0.0046
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0061 0.09
Loa Loa (eye worm) transcription factor SMAD2 0.0101 0.0599 0.0598
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0061 0.1695
Brugia malayi ImpB/MucB/SamB family protein 0.0015 0.0061 0.006
Onchocerca volvulus Ribokinase homolog 0.0061 0.0353 0.0351
Trichomonas vaginalis ribokinase, putative 0.0061 0.0353 1
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0007 0.0015 0.0013
Echinococcus granulosus mothers against decapentaplegic 5 0.0007 0.0011 0.0271
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0061 0.09
Entamoeba histolytica ribokinase, putative 0.0061 0.0353 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0061 0.09
Loa Loa (eye worm) hypothetical protein 0.0061 0.0353 0.0351
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0061 0.09
Trypanosoma cruzi adenosine kinase, putative 0.0061 0.0353 1
Schistosoma mansoni dishevelled 0.0007 0.0015 0.0429
Brugia malayi MH1 domain containing protein 0.0007 0.0011 0.001
Echinococcus multilocularis segment polarity protein dishevelled 0.0007 0.0015 0.0384
Leishmania major adenosine kinase-like protein 0.0061 0.0353 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0007 0.0011 0.001
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0007 0.0015 0.0384
Echinococcus granulosus smad 0.0007 0.0011 0.0271
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0005 0.0002 0.0046
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0007 0.0015 0.0429
Schistosoma mansoni ribokinase 0.0061 0.0353 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0015 0.0061 0.1733
Schistosoma mansoni terminal deoxycytidyl transferase 0.0015 0.0061 0.1733
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0061 0.0353 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0007 0.0015 0.0384
Schistosoma mansoni smad1 5 8 and 0.0007 0.0011 0.0316
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0005 0.0002 0.0046
Loa Loa (eye worm) hypothetical protein 0.0007 0.0015 0.0013
Echinococcus granulosus TGF beta signal transducer SmadC 0.0007 0.0011 0.0271
Brugia malayi MH2 domain containing protein 0.0101 0.0599 0.0598
Loa Loa (eye worm) MH2 domain-containing protein 0.0101 0.0599 0.0598
Echinococcus granulosus Smad4 0.0007 0.0011 0.0271
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0061 0.09
Leishmania major adenosine kinase, putative 0.0061 0.0353 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0061 0.1695
Echinococcus multilocularis mothers against decapentaplegic 5 0.0007 0.0011 0.0271
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0007 0.0011 0.0271
Loa Loa (eye worm) hypothetical protein 0.0007 0.0015 0.0013
Schistosoma mansoni DNA polymerase eta 0.0015 0.0061 0.1733
Giardia lamblia Ribokinase 0.0061 0.0353 1
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0005 0.0002 0.0046
Leishmania major putative PfkB family sugar kinase 0.0061 0.0353 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0015 0.0061 0.1695
Trypanosoma cruzi adenosine kinase, putative 0.0061 0.0353 1
Brugia malayi hypothetical protein 0.0103 0.0616 0.0614
Brugia malayi Smad1 0.0007 0.0011 0.001
Brugia malayi hypothetical protein 0.0007 0.0015 0.0013
Brugia malayi Adenosine kinase-like 0.0061 0.0353 0.0351
Brugia malayi regulator of G-protein signaling egl-10 0.0007 0.0015 0.0013
Trypanosoma cruzi adenosine kinase, putative 0.0061 0.0353 1
Schistosoma mansoni Smad4 0.0007 0.0011 0.0316
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0061 0.09
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0007 0.0015 0.0013
Trypanosoma brucei DNA polymerase eta, putative 0.0015 0.0061 0.09
Leishmania major tagatose-6-phosphate kinase-like protein 0.0061 0.0353 1
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0061 0.09
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0007 0.0015 0.0013
Echinococcus granulosus segment polarity protein dishevelled 0.0007 0.0015 0.0384
Loa Loa (eye worm) Smad1 0.0007 0.0011 0.001
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0015 0.0061 0.006
Brugia malayi MH2 domain containing protein 0.0007 0.0011 0.001
Loa Loa (eye worm) DIX domain-containing protein 0.0007 0.0015 0.0013
Loa Loa (eye worm) hypothetical protein 0.0015 0.0061 0.006
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0061 0.09
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0061 0.0353 1
Toxoplasma gondii kinase, pfkB family protein 0.0061 0.0353 1
Schistosoma mansoni smad1 5 8 and 0.0007 0.0011 0.0316
Trypanosoma brucei adenosine kinase, putative 0.0061 0.0353 1
Echinococcus multilocularis smad 0.0007 0.0011 0.0271
Entamoeba histolytica fructokinase, putative 0.0061 0.0353 1
Onchocerca volvulus 0.0007 0.0015 0.0013
Brugia malayi MH2 domain containing protein 0.0007 0.0011 0.001
Mycobacterium ulcerans fructokinase, PfkB 0.0061 0.0353 1
Trypanosoma brucei unspecified product 0.0015 0.0061 0.09

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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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