Detailed information for compound 215304

Basic information

Technical information
  • TDR Targets ID: 215304
  • Name: 1-[2-[(4-benzylpiperazin-1-yl)methyl]phenyl]- 3-(2,5-difluorophenyl)urea
  • MW: 436.497 | Formula: C25H26F2N4O
  • H donors: 2 H acceptors: 1 LogP: 3.83 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(F)ccc1F)Nc1ccccc1CN1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C25H26F2N4O/c26-21-10-11-22(27)24(16-21)29-25(32)28-23-9-5-4-8-20(23)18-31-14-12-30(13-15-31)17-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2,(H2,28,29,32)
  • InChiKey: HTUKJQJYEVCMKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[(4-benzyl-1-piperazinyl)methyl]phenyl]-3-(2,5-difluorophenyl)urea
  • 1-(2,5-difluorophenyl)-3-[2-[[4-(phenylmethyl)piperazin-1-yl]methyl]phenyl]urea
  • 1-[2-[(4-benzylpiperazino)methyl]phenyl]-3-(2,5-difluorophenyl)urea
  • 3-(2,5-difluorophenyl)-1-[2-[[4-(phenylmethyl)piperazin-1-yl]methyl]phenyl]urea
  • 3-(2,5-difluorophenyl)-1-[2-[[4-(phenylmethyl)-1-piperazinyl]methyl]phenyl]urea
  • 1-[2-[[4-(benzyl)piperazin-1-yl]methyl]phenyl]-3-(2,5-difluorophenyl)urea

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
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0223 0.3146 1
Brugia malayi Thioredoxin reductase 0.0058 0.0281 0.0281
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0216 0.3031 0.5009
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0075 0.0588 0.0588
Loa Loa (eye worm) hypothetical protein 0.0113 0.1237 0.2045
Mycobacterium tuberculosis Probable dehydrogenase 0.0132 0.1562 0.8342
Loa Loa (eye worm) ryanodine receptor 0.0231 0.3286 0.543
Onchocerca volvulus 0.0246 0.3549 1
Plasmodium vivax thioredoxin reductase, putative 0.0058 0.0281 0.5
Echinococcus granulosus ryanodine receptor 44f 0.0501 0.796 1
Plasmodium falciparum thioredoxin reductase 0.0058 0.0281 0.5
Echinococcus multilocularis ryanodine receptor 44f 0.0501 0.796 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0132 0.1562 0.8342
Plasmodium falciparum glutathione reductase 0.0058 0.0281 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0132 0.1562 0.8342
Leishmania major hypothetical protein, conserved 0.0152 0.1909 1
Entamoeba histolytica MIR domain protein 0.0041 0 0.5
Echinococcus multilocularis ryanodine receptor 44f 0.039 0.6051 0.7602
Echinococcus granulosus ryanodine receptor 44f 0.039 0.6051 0.7602
Loa Loa (eye worm) glutathione reductase 0.0058 0.0281 0.0465
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0189 0.2559 0.2559
Schistosoma mansoni hypothetical protein 0.0152 0.1925 0.1925
Schistosoma mansoni ryanodine receptor related 0.0618 1 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.1322 0.2184
Echinococcus granulosus thioredoxin glutathione reductase 0.0058 0.0281 0.0354
Brugia malayi Pre-SET motif family protein 0.0216 0.3031 0.3031
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0146 0.1816 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0132 0.1562 0.8342
Trichomonas vaginalis set domain proteins, putative 0.0246 0.3549 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0223 0.3146 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0146 0.1816 1
Brugia malayi cation channel family protein 0.0264 0.3864 0.3864
Toxoplasma gondii thioredoxin reductase 0.0058 0.0281 0.5
Mycobacterium tuberculosis Probable reductase 0.0132 0.1562 0.8342
Loa Loa (eye worm) hypothetical protein 0.0075 0.0588 0.0971
Plasmodium vivax glutathione reductase, putative 0.0058 0.0281 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0146 0.1816 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0058 0.0281 0.0354
Loa Loa (eye worm) thioredoxin reductase 0.0058 0.0281 0.0465
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0071 0.0519 0.0519
Mycobacterium tuberculosis Probable oxidoreductase 0.0146 0.1816 1
Loa Loa (eye worm) hypothetical protein 0.039 0.6051 1
Loa Loa (eye worm) ryanodine receptor 0.0146 0.1812 0.2994
Brugia malayi glutathione reductase 0.0058 0.0281 0.0281
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0132 0.1562 0.8342

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 28 % Evaluated for its inhibitory activity against human Chemokine receptor type 3 expressed in chinese hamster ovary cells at 5 microM. ChEMBL. 12166951
Inhibition (binding) = 28 % Evaluated for its inhibitory activity against human Chemokine receptor type 3 expressed in chinese hamster ovary cells at 5 microM. ChEMBL. 12166951

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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