Detailed information for compound 214084

Basic information

Technical information
  • TDR Targets ID: 214084
  • Name: 1-[[4-(1,5,8,11-tetrazacyclotetradec-1-ylmeth yl)phenyl]methyl]-1,5,8,11-tetrazacyclotetrad ecane
  • MW: 502.782 | Formula: C28H54N8
  • H donors: 6 H acceptors: 0 LogP: -0.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 3
  • SMILES: C1CNCCNCCNCCCN(C1)Cc1ccc(cc1)CN1CCCNCCNCCNCCC1
  • InChi: 1S/C28H54N8/c1-9-29-13-17-33-18-14-30-10-2-22-35(21-1)25-27-5-7-28(8-6-27)26-36-23-3-11-31-15-19-34-20-16-32-12-4-24-36/h5-8,29-34H,1-4,9-26H2
  • InChiKey: IAGWLDWQRRSAIK-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[4-(1,5,8,11-tetrazacyclotetradec-1-ylmethyl)benzyl]-1,5,8,11-tetrazacyclotetradecane
  • 11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane
  • 11-[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)benzyl]-1,4,7,11-tetrazacyclotetradecane
  • AIDS025301
  • Bis(tetraazacyclotetradecane) deriv.
  • 11,11'-[1,4-Phenylenebis(methylene)]bis[1,4,7,11-tetraazacyclotetra]
  • 155148-31-5 (8HCL)
  • AIDS-025301

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
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 1 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 1 0.5
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0043 1 0.5
Plasmodium vivax polyprenol reductase, putative 0.0043 1 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0043 1 0.5
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 1 0.5
Echinococcus multilocularis synaptic glycoprotein sc2 0.0043 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0043 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0043 1 0.5
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0043 1 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 1 1
Mycobacterium ulcerans hypothetical protein 0.0043 1 0.5
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0043 1 1
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0043 1 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0043 1 0.5
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0043 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0043 1 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 1 0.5
Echinococcus granulosus synaptic glycoprotein sc2 0.0043 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0043 1 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0043 1 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 1 0.5
Onchocerca volvulus 0.0043 1 1
Giardia lamblia Synaptic glycoprotein SC2 0.0043 1 0.5
Plasmodium falciparum polyprenol reductase, putative 0.0043 1 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 1 0.5
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0043 1 0.5
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0043 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 1 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0043 1 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 1 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0043 1 0.5
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0043 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 421 uM Concentration required to reduce the viability of mock-infected MT-4 cells ChEMBL. 7830280
CC50 (functional) = 500 uM Cellular cytotoxicity against HUT-78 cells. ChEMBL. 7562918
CC50 (functional) = 500 uM Cellular cytotoxicity against HUT-78 cells. ChEMBL. 7562918
EC50 (functional) = 0.0253 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) = 0.059 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) = 1.23 Antiretroviral activity against HIV-2 infected HUT-78 cells. ChEMBL. 7562918
Log 1/EC50 (functional) = 1.6 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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