Detailed information for compound 213428

Basic information

Technical information
  • TDR Targets ID: 213428
  • Name: 1-[[4-(1,5,9,13-tetrazacyclohexadec-1-ylmethy l)phenyl]methyl]-1,5,9,13-tetrazacyclohexadec ane
  • MW: 558.888 | Formula: C32H62N8
  • H donors: 6 H acceptors: 0 LogP: 1.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 3
  • SMILES: C1CNCCCNCCCNCCCN(C1)Cc1ccc(cc1)CN1CCCNCCCNCCCNCCC1
  • InChi: 1S/C32H62N8/c1-13-33-14-2-18-36-22-6-26-39(25-5-21-35-17-1)29-31-9-11-32(12-10-31)30-40-27-7-23-37-19-3-15-34-16-4-20-38-24-8-28-40/h9-12,33-38H,1-8,13-30H2
  • InChiKey: GKYMSSLXKANYDT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(1,5,9,13-tetrazacyclohexadec-1-ylmethyl)benzyl]-1,5,9,13-tetrazacyclohexadecane
  • 1,1'-[1,4-Phenylenebis(methylene)]bis[1,5,9,13-tetraazacyclohexadecane]
  • AIDS-025308
  • AIDS025308
  • Bis(tetraazacyclohexadecane) deriv.

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
Giardia lamblia Farnesyl diphosphate synthase 0.016 1 0.5
Echinococcus granulosus aminopeptidase N 0.0085 0.3721 0.3721
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0055 0.1194 0.1194
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.004 0 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.016 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0055 0.1194 0.1194
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.016 1 1
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.016 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0055 0.1194 0.1194
Leishmania major carbonic anhydrase-like protein 0.0055 0.1194 0.1194
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.016 1 1
Onchocerca volvulus 0.0085 0.3721 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.016 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.004 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0055 0.1194 0.1194
Echinococcus multilocularis carbonic anhydrase II 0.0055 0.1194 0.1194
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.016 1 1
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.004 0 0.5
Echinococcus granulosus carbonic anhydrase II 0.0055 0.1194 0.1194
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.016 1 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.016 1 1
Mycobacterium tuberculosis Arylamine N-acetyltransferase Nat (arylamine acetylase) 0.012 0.6661 0.6661
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0055 0.1194 0.1194
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.016 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.016 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.004 0 0.5
Echinococcus granulosus farnesyl pyrophosphate synthase 0.016 1 1
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.016 1 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.016 1 1
Echinococcus multilocularis aminopeptidase N 0.0085 0.3721 0.3721
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.004 0 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.004 0 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.016 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.016 1 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0069 0.2366 0.2366
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.2986 0.2986
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.004 0 0.5
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.012 0.6661 0.6661
Loa Loa (eye worm) hypothetical protein 0.006 0.1632 0.1632
Leishmania major farnesyl pyrophosphate synthase 0.016 1 1
Brugia malayi Peptidase family M1 containing protein 0.0085 0.3721 0.3721
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.016 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0055 0.1194 0.1194
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0055 0.1194 0.1194
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0055 0.1194 0.1194
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0055 0.1194 0.1194

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 48 uM Concentration required to reduce the viability of mock-infected MT-4 cells ChEMBL. 7830280
CC50 (functional) = 49 uM Cellular cytotoxicity against HUT-78 cells. ChEMBL. 7562918
CC50 (functional) = 49 uM Cellular cytotoxicity against HUT-78 cells. ChEMBL. 7562918
EC50 (functional) = 9.1301 uM Concentration required to protect the virus infected cells against viral cytopathicity was measured on HIV-1(IIIB) virus strain in MT-4 cells ChEMBL. 7830280
EC50 (functional) = 13.695 uM Concentration required to protect the virus infected cells against viral cytopathicity was measured on HIV-2(ROD) virus strain in MT-4 cells ChEMBL. 7830280
Log 1/EC50 (functional) = -1.14 Antiretroviral activity against HIV-2 infected HUT-78 cells. ChEMBL. 7562918
Log 1/EC50 (functional) = -0.96 Antiretroviral activity against HIV-1 infected HUT-78 cells. ChEMBL. 7562918

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

2 literature references were collected for this gene.

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