Detailed information for compound 1065634

Basic information

Technical information
  • TDR Targets ID: 1065634
  • Name: 3-(3-methoxyphenyl)-1-(3-methylbutyl)-1-(1-pr opan-2-ylpiperidin-4-yl)urea
  • MW: 361.522 | Formula: C21H35N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)NC(=O)N(C1CCN(CC1)C(C)C)CCC(C)C
  • InChi: 1S/C21H35N3O2/c1-16(2)9-14-24(19-10-12-23(13-11-19)17(3)4)21(25)22-18-7-6-8-20(15-18)26-5/h6-8,15-17,19H,9-14H2,1-5H3,(H,22,25)
  • InChiKey: ZVPIRKDDLBAXBS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-isopentyl-1-(1-isopropyl-4-piperidyl)-3-(3-methoxyphenyl)urea
  • 1-isopentyl-1-(1-isopropyl-4-piperidinyl)-3-(3-methoxyphenyl)urea
  • 1-isoamyl-1-(1-isopropyl-4-piperidyl)-3-(3-methoxyphenyl)urea
  • EU-0064344
  • K786-5267
  • NCGC00140113-01

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
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0018 0.0042 0.2058
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.0204 0.0352
Trichomonas vaginalis phosphofructokinase, putative 0.0066 0.1016 1
Onchocerca volvulus 0.0507 1 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.0066 0.1016 0.1016
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0018 0.0042 0.5
Loa Loa (eye worm) tyrosinase 1 0.0507 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.0369 0.0369
Entamoeba histolytica phosphofructokinase, putative 0.0066 0.1016 1
Trichomonas vaginalis phosphofructokinase, putative 0.0066 0.1016 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0018 0.0042 0.2058
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.0204 0.3065
Brugia malayi 6-phosphofructokinase 0.0066 0.1016 0.1016
Schistosoma mansoni flap endonuclease-1 0.0023 0.0153 0.0153
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0538 0.0932
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.0204 0.0204
Loa Loa (eye worm) 6-phosphofructokinase 0.0066 0.1016 0.1016
Loa Loa (eye worm) hypothetical protein 0.0507 1 1
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.0204 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.2566 0.4442
Brugia malayi 6-phosphofructokinase 0.0066 0.1016 0.1016
Trypanosoma brucei mitochondrial DNA polymerase beta 0.03 0.5776 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0538 0.0932
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0066 0.1016 0.176
Onchocerca volvulus 0.0507 1 0.5
Echinococcus multilocularis 6 phosphofructokinase 0.0066 0.1016 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0687 0.0687
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0204 0.1659
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0018 0.0042 0.0631
Trichomonas vaginalis phosphofructokinase, putative 0.0066 0.1016 1
Mycobacterium ulcerans hypothetical protein 0.0158 0.2892 1
Brugia malayi phosphofructokinase 0.0066 0.1016 0.1016
Mycobacterium tuberculosis Conserved hypothetical protein 0.0158 0.2892 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0507 1 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0018 0.0042 0.5
Echinococcus granulosus flap endonuclease 1 0.0026 0.0204 0.2003
Loa Loa (eye worm) hypothetical protein 0.0507 1 1
Echinococcus multilocularis flap endonuclease 1 0.0026 0.0204 0.2003
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0369 0.0369
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0538 0.0932
Loa Loa (eye worm) phosphofructokinase 0.0066 0.1016 0.1016
Loa Loa (eye worm) hypothetical protein 0.0049 0.0687 0.0687
Leishmania major mitochondrial DNA polymerase beta 0.03 0.5776 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0142 0.2566 0.4442
Schistosoma mansoni tyrosinase precursor 0.0507 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0687 0.0687
Schistosoma mansoni 6-phosphofructokinase 0.0066 0.1016 0.1016
Plasmodium vivax 6-phosphofructokinase, putative 0.0018 0.0042 0.2058
Toxoplasma gondii hypothetical protein 0.0048 0.0664 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.0204 0.0352
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0066 0.1016 0.3515
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.0204 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 0.5776 1
Echinococcus granulosus 6 phosphofructokinase 0.0066 0.1016 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0726 0.1256
Toxoplasma gondii phosphofructokinase PFKII 0.0018 0.0042 0.0631
Loa Loa (eye worm) ShTK domain-containing protein 0.0507 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0066 0.1016 1
Toxoplasma gondii 6-phosphofructokinase 0.0018 0.0042 0.0631
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 0.5776 1
Entamoeba histolytica phosphofructokinase, putative 0.0066 0.1016 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0066 0.1016 1
Brugia malayi Common central domain of tyrosinase family protein 0.0507 1 1
Brugia malayi Flap endonuclease-1 0.0026 0.0204 0.0204
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0066 0.1016 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0369 0.0369
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.0204 0.1659
Schistosoma mansoni 6-phosphofructokinase 0.0066 0.1016 0.1016
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0507 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.2566 0.4442
Entamoeba histolytica phosphofructokinase, putative 0.0066 0.1016 1
Leishmania major ATP-dependent phosphofructokinase 0.0066 0.1016 0.176
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0018 0.0042 0.2058
Schistosoma mansoni tyrosinase precursor 0.0507 1 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0538 0.0932
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0507 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0507 1 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.0204 0.0352
Plasmodium falciparum flap endonuclease 1 0.0026 0.0204 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0687 0.0687
Onchocerca volvulus 0.0507 1 0.5
Onchocerca volvulus 0.0507 1 0.5
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0507 1 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0066 0.1016 0.176

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 31.6228 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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