Detailed information for compound 261314

Basic information

Technical information
  • TDR Targets ID: 261314
  • Name: 3-[2-amino-3-(4-methylpiperidin-1-yl)-3-oxopr opyl]benzenecarboximidamide
  • MW: 288.388 | Formula: C16H24N4O
  • H donors: 2 H acceptors: 1 LogP: 1.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)C(=O)C(Cc1cccc(c1)C(=N)N)N
  • InChi: 1S/C16H24N4O/c1-11-5-7-20(8-6-11)16(21)14(17)10-12-3-2-4-13(9-12)15(18)19/h2-4,9,11,14H,5-8,10,17H2,1H3,(H3,18,19)
  • InChiKey: QSZYNZWMQLIZPV-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2-amino-3-(4-methyl-1-piperidyl)-3-oxo-propyl]benzamidine
  • 3-[2-amino-3-(4-methyl-1-piperidinyl)-3-oxopropyl]benzamidine
  • 3-[2-azanyl-3-(4-methylpiperidin-1-yl)-3-oxo-propyl]benzenecarboximidamide
  • 3-[2-amino-3-keto-3-(4-methylpiperidino)propyl]benzamidine
  • 3-[2-amino-3-keto-3-(4-methyl-1-piperidyl)propyl]benzamidine
  • 3-[2-amino-3-(4-methylpiperidin-1-yl)-3-oxo-propyl]benzenecarboximidamide

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 carbonic anhydrase-like protein 0.2366 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2366 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2366 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.2366 1 1
Schistosoma mansoni carbonic anhydrase 0.1376 0.552 0.5465
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0891 0.3324 0.8602
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1218 0.4804 0.4804
Trichomonas vaginalis conserved hypothetical protein 0.1442 0.5819 0.5
Mycobacterium ulcerans carbonic anhydrase 0.1442 0.5819 1
Leishmania major carbonic anhydrase-like protein 0.2366 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2366 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.1218 0.4804 0.4623
Echinococcus granulosus carbonic anhydrase 0.1218 0.4804 0.4623
Schistosoma mansoni carbonic anhydrase 0.1218 0.4804 0.474
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1218 0.4804 0.4804
Echinococcus granulosus carbonic anhydrase II 0.2366 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2366 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1218 0.4804 0.474
Echinococcus multilocularis carbonic anhydrase 0.1218 0.4804 0.4623
Echinococcus granulosus carbonic anhydrase 0.1218 0.4804 0.4623
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1218 0.4804 0.4804
Onchocerca volvulus Bile acid receptor homolog 0.0157 0 0.5
Loa Loa (eye worm) integrin beta-2 0.0312 0.0701 0.0701
Loa Loa (eye worm) hypothetical protein 0.1218 0.4804 0.4804
Loa Loa (eye worm) hypothetical protein 0.1218 0.4804 0.4804
Plasmodium falciparum carbonic anhydrase 0.1218 0.4804 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2366 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1218 0.4804 0.474
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1218 0.4804 0.4804
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1218 0.4804 0.4804
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0957 0.3623 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1376 0.552 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2366 1 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1218 0.4804 0.4804
Brugia malayi Integrin beta pat-3 precursor 0.0312 0.0701 0.0701
Trichomonas vaginalis conserved hypothetical protein 0.1442 0.5819 0.5
Echinococcus granulosus carbonic anhydrase 0.1218 0.4804 0.4623
Entamoeba histolytica carbonic anhydrase, putative 0.1376 0.552 0.5
Toxoplasma gondii hypothetical protein 0.1218 0.4804 0.5
Echinococcus multilocularis carbonic anhydrase 0.1218 0.4804 0.4623
Echinococcus multilocularis carbonic anhydrase II 0.2366 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1218 0.4804 0.474
Schistosoma mansoni hypothetical protein 0.1218 0.4804 0.474
Loa Loa (eye worm) hypothetical protein 0.18 0.7439 0.7439

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 27 uM Inhibitory activity against bovine thrombin expressed as dissociation constant ChEMBL. 9876114
Ki (binding) = 27 uM Inhibitory activity against bovine thrombin expressed as dissociation constant ChEMBL. 9876114
Ki (binding) = 29 uM Inhibitory activity against bovine trypsin expressed as dissociation constant ChEMBL. 9876114
Ki (binding) = 29 uM Inhibitory activity against bovine trypsin expressed as dissociation constant ChEMBL. 9876114
Ki (binding) = 230 uM Inhibitory activity against bovine coagulation factor X expressed as dissociation constant ChEMBL. 9876114
Ki (binding) = 230 uM Inhibitory activity against bovine coagulation factor X expressed as dissociation constant ChEMBL. 9876114
Ki (binding) = 800 uM Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant ChEMBL. 9876114
Ki (binding) = 800 uM Inhibitory activity against human urokinase plasminogen activator expressed as dissociation constant ChEMBL. 9876114

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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