Detailed information for compound 260444

Basic information

Technical information
  • TDR Targets ID: 260444
  • Name: 4-[[5-[[4-(3-chlorophenyl)-2-oxopiperazin-1-y l]methyl]imidazol-1-yl]methyl]benzonitrile
  • MW: 405.88 | Formula: C22H20ClN5O
  • H donors: 0 H acceptors: 3 LogP: 2.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)Cn1cncc1CN1CCN(CC1=O)c1cccc(c1)Cl
  • InChi: 1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)26-8-9-27(22(29)15-26)14-21-12-25-16-28(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
  • InChiKey: WZMXYZAFOUYBRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[5-[[4-(3-chlorophenyl)-2-oxo-piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
  • 4-[[5-[[4-(3-chlorophenyl)-2-oxo-1-piperazinyl]methyl]-1-imidazolyl]methyl]benzonitrile
  • 4-[[5-[[4-(3-chlorophenyl)-2-oxo-piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzenecarbonitrile
  • 4-[[5-[[4-(3-chlorophenyl)-2-keto-piperazino]methyl]imidazol-1-yl]methyl]benzonitrile
  • 4-[[5-[[4-(3-chlorophenyl)-2-keto-piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

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
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0484 1 1
Echinococcus multilocularis aldo keto reductase 0.0484 1 1
Loa Loa (eye worm) oxidoreductase 0.0484 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0484 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0484 1 1
Schistosoma mansoni aldo-keto reductase 0.0484 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0484 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0484 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0484 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0484 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0484 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0484 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0484 1 1
Onchocerca volvulus 0.0484 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0484 1 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0484 1 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0484 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0484 1 0.5
Onchocerca volvulus 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Schistosoma mansoni pol-related 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0484 1 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.0484 1 0.5
Leishmania major aldo-keto reductase-like protein 0.0484 1 0.5
Trypanosoma cruzi aldo-keto reductase 0.0484 1 0.5
Trypanosoma brucei prostaglandin f synthase 0.0484 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0484 1 1
Onchocerca volvulus 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0484 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0484 1 0.5
Echinococcus granulosus aldo keto reductase 0.0484 1 1
Loa Loa (eye worm) hypothetical protein 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Echinococcus granulosus aldo keto reductase 0.0484 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Entamoeba histolytica aldose reductase, putative 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Loa Loa (eye worm) oxidoreductase 0.0484 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Onchocerca volvulus 0.0484 1 0.5
Echinococcus granulosus hypothetical protein 0.0484 1 1
Entamoeba histolytica aldose reductase, putative 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0484 1 1
Entamoeba histolytica aldose reductase, putative 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Onchocerca volvulus 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Giardia lamblia Aldose reductase 0.0484 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0484 1 1
Echinococcus granulosus aldo keto reductase 0.0484 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0484 1 0.5
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0484 1 0.5
Toxoplasma gondii aldose reductase, putative 0.0484 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0484 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0484 1 1
Leishmania major prostaglandin f synthase, putative 0.0484 1 0.5
Schistosoma mansoni aldo-keto reductase 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Onchocerca volvulus 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Giardia lamblia Aldose reductase 0.0484 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0484 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0484 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0484 1 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 8.58 uM h Pharmacokinetic data in dogs at dose of 1 mg/kg perorally ,and the area under curve (AUC) was reported. ChEMBL. 11229765
Cmax (ADMET) = 3.14 uM Maximal plasma concentration required for pharmacokinetic data in dogs at dose of 1 mg/kg perorally ChEMBL. 11229765
IC20 (functional) > 100 uM Concentration at which 80% cultured cells remain viable assessed by MTT staining ChEMBL. 11229765
IC50 (binding) = 100 uM Inhibition of [3H]-FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase ChEMBL. 11229765
IC50 (binding) = 100 uM Inhibition of [3H]-FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase ChEMBL. 11229765
IC90 (functional) = 1 uM Inhibition of RAT1 v-Ha-ras-transformed cell growth in soft agar ChEMBL. 11229765
logP (ADMET) = 2.51 Partition coefficient (logP) ChEMBL. 11229765
T1/2 (ADMET) = 1.2 hr Half life value of the compound ChEMBL. 11229765

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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