Detailed information for compound 1628035

Basic information

Technical information
  • TDR Targets ID: 1628035
  • Name: 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]m ethylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1 ,2-dione
  • MW: 381.468 | Formula: C22H27N3O3
  • H donors: 1 H acceptors: 3 LogP: 2.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)C(=O)c1ccc(cc1)CNC1=C(C(=O)C1=O)N1CCCC1
  • InChi: 1S/C22H27N3O3/c1-15-8-12-25(13-9-15)22(28)17-6-4-16(5-7-17)14-23-18-19(21(27)20(18)26)24-10-2-3-11-24/h4-7,15,23H,2-3,8-14H2,1H3
  • InChiKey: MJKKNNHYPSSXKF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylamino]-4-pyrrolidin-1-yl-cyclobut-3-ene-1,2-dione
  • 3-[[4-[(4-methyl-1-piperidinyl)-oxomethyl]phenyl]methylamino]-4-1-pyrrolidinylcyclobut-3-ene-1,2-dione
  • 3-[[4-(4-methylpiperidine-1-carbonyl)benzyl]amino]-4-pyrrolidin-1-yl-cyclobut-3-ene-1,2-quinone
  • 3-[[4-(4-methylpiperidin-1-yl)carbonylphenyl]methylamino]-4-pyrrolidin-1-yl-cyclobut-3-ene-1,2-dione
  • 3-({4-[(4-methylpiperidin-1-yl)carbonyl]benzyl}amino)-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
  • MLS000660597
  • SMR000310116

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

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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

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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