Detailed information for compound 920712

Basic information

Technical information
  • TDR Targets ID: 920712
  • Name: 4-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)p henyl]benzonitrile
  • MW: 369.419 | Formula: C22H19N5O
  • H donors: 0 H acceptors: 4 LogP: 2.93 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1
  • InChi: 1S/C22H19N5O/c23-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21(28)26-12-14-27(15-13-26)22-24-10-1-11-25-22/h1-11H,12-15H2
  • InChiKey: DBIMJVGOQWYEGI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[4-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]phenyl]benzonitrile
  • 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)carbonylphenyl]benzonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 6 (neurotransmitter transporter), member 7 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium-dependent proline transporter, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Brugia malayi Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma mansoni sodium/chloride dependent transporter Get druggable targets OG5_128673 All targets in OG5_128673
Schistosoma japonicum Sodium- and chloride-dependent glycine transporter 1, putative Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus granulosus sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128673 All targets in OG5_128673
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein Get druggable targets OG5_128673 All targets in OG5_128673
Echinococcus multilocularis sodium and chloride dependent glycine Get druggable targets OG5_128673 All targets in OG5_128673
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis serotonin transporter solute carrier family 6 (neurotransmitter transporter), member 7 636 aa 607 aa 41.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.1721 0.1721
Echinococcus multilocularis sodium and chloride dependent glycine 0.0136 0.4824 0.4995
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0059 0.1721 0.1721
Loa Loa (eye worm) hypothetical protein 0.0059 0.1721 0.1375
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0059 0.1721 0.1721
Entamoeba histolytica kinesin, putative 0.0026 0.0402 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0256 0.9656 0.9656
Plasmodium falciparum transporter, putative 0.0059 0.1721 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0256 0.9656 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0136 0.4824 0.4995
Giardia lamblia Kinesin-5 0.0026 0.0402 1
Brugia malayi glutathione reductase 0.0047 0.1227 0.1227
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0059 0.1721 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0136 0.4824 0.4607
Loa Loa (eye worm) hypothetical protein 0.0256 0.9656 0.9642
Schistosoma mansoni kinesin eg-5 0.0026 0.0402 0.0402
Schistosoma mansoni sodium/chloride dependent transporter 0.0256 0.9656 0.9656
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0059 0.1721 0.1783
Leishmania major trypanothione reductase 0.0047 0.1227 1
Echinococcus multilocularis kinesin family 1 0.0201 0.745 0.7715
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.1227 0.1271
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0059 0.1721 0.1721
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.4111 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1721 0.1375
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0059 0.1721 0.1783
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0059 0.1721 0.1721
Plasmodium falciparum amino acid transporter, putative 0.0059 0.1721 1
Plasmodium falciparum glutathione reductase 0.0047 0.1227 0.7128
Loa Loa (eye worm) hypothetical protein 0.0136 0.4824 0.4607
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.1227 0.2985
Brugia malayi hypothetical protein 0.0149 0.535 0.535
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.4111 1
Mycobacterium ulcerans glutaminase 0.0264 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.3633 0.8837
Toxoplasma gondii hypothetical protein 0.0059 0.1721 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.409 0.3843
Schistosoma mansoni glutaminase 0.0264 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.3633 0.8837
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.1227 0.086
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.1227 0.7128
Brugia malayi hypothetical protein 0.0059 0.1721 0.1721
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.409 0.3843
Toxoplasma gondii kinesin motor domain-containing protein 0.0026 0.0402 0.2333
Loa Loa (eye worm) hypothetical protein 0.0256 0.9656 0.9642
Loa Loa (eye worm) solute carrier family 6 member 4 0.0256 0.9656 0.9642
Plasmodium falciparum kinesin-5 0.0026 0.0402 0.2333
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0059 0.1721 0.1783
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0256 0.9656 0.9656
Schistosoma mansoni sodium/chloride dependent transporter 0.0136 0.4824 0.4824
Loa Loa (eye worm) glutaminase 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.9656 0.9642
Loa Loa (eye worm) hypothetical protein 0.0059 0.1721 0.1375
Loa Loa (eye worm) glutaminase 2 0.0264 1 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0059 0.1721 0.1783
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0059 0.1721 0.1721
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0059 0.1721 0.1783
Brugia malayi Kinesin motor domain containing protein 0.0026 0.0402 0.0402
Brugia malayi Thioredoxin reductase 0.0047 0.1227 0.1227
Onchocerca volvulus 0.0256 0.9656 1
Plasmodium falciparum thioredoxin reductase 0.0047 0.1227 0.7128
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0059 0.1721 0.1783
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0136 0.4824 0.4824
Loa Loa (eye worm) hypothetical protein 0.0136 0.4824 0.4607
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0059 0.1721 0.1721
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0059 0.1721 0.1721
Echinococcus granulosus sodium and chloride dependent glycine 0.0136 0.4824 0.4995
Loa Loa (eye worm) serotonin transporter b 0.0256 0.9656 0.9642
Toxoplasma gondii thioredoxin reductase 0.0047 0.1227 0.7128
Loa Loa (eye worm) glutathione reductase 0.0047 0.1227 0.086
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.3633 0.8837
Schistosoma mansoni sodium-dependent amino acid transporter 0.0059 0.1721 0.1721
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.1227 0.1271
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0059 0.1721 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0059 0.1721 0.1375
Schistosoma mansoni sodium/chloride dependent transporter 0.0136 0.4824 0.4824
Plasmodium vivax hypothetical protein, conserved 0.0059 0.1721 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1721 0.1375
Trichomonas vaginalis glutaminase, putative 0.0264 1 1
Brugia malayi MH2 domain containing protein 0.0118 0.409 0.409
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0059 0.1721 0.1721
Plasmodium vivax glutathione reductase, putative 0.0047 0.1227 0.7128
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.1721 0.1721
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.4111 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0136 0.4824 0.4995
Loa Loa (eye worm) hypothetical protein 0.0149 0.535 0.5155
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.3633 0.8837
Schistosoma mansoni hypothetical protein 0.0175 0.6398 0.6398
Plasmodium vivax amine transporter, putative 0.0059 0.1721 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0059 0.1721 1
Plasmodium vivax kinesin-5 0.0026 0.0402 0.2333
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0059 0.1721 0.1721
Onchocerca volvulus 0.0149 0.535 0.4573
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.3633 0.8837
Echinococcus multilocularis serotonin transporter 0.0256 0.9656 1
Echinococcus granulosus kinesin family 1 0.0201 0.745 0.7715
Mycobacterium tuberculosis Probable reductase 0.0106 0.3633 0.8837
Toxoplasma gondii hypothetical protein 0.0059 0.1721 1
Echinococcus granulosus serotonin transporter 0.0256 0.9656 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0059 0.1721 0.1783
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0059 0.1721 1
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.1227 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.4111 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1721 0.1375
Trypanosoma brucei trypanothione reductase 0.0047 0.1227 1
Loa Loa (eye worm) norepinephrine transporter 0.0256 0.9656 0.9642

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.19 uM Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay ChEMBL. 25037917

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

1 literature reference was collected for this gene.

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