Detailed information for compound 512109

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 727.43 | Formula: C27H25F3IN7O6
  • H donors: 5 H acceptors: 7 LogP: 3.09 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2Nc1ccc(cc1)OCC(=O)Nc1ccc(cc1C(F)(F)F)I
  • InChi: 1S/C27H25F3IN7O6/c1-2-32-25(42)22-20(40)21(41)26(44-22)38-12-35-19-23(33-11-34-24(19)38)36-14-4-6-15(7-5-14)43-10-18(39)37-17-8-3-13(31)9-16(17)27(28,29)30/h3-9,11-12,20-22,26,40-41H,2,10H2,1H3,(H,32,42)(H,37,39)(H,33,34,36)/t20-,21+,22-,26+/m0/s1
  • InChiKey: BTLHMMDMXZUELG-IMIIHFCZSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni hypothetical protein 0.0191 0.7193 0.7193
Schistosoma mansoni amidase 0.0115 0.3637 0.3637
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0251 1 1
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0037 0 0.5
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0037 0 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0067 0.1405 0.1405
Echinococcus granulosus transcription factor Dp 1 0.0039 0.0084 0.0084
Schistosoma mansoni hypothetical protein 0.0191 0.7193 0.7193
Toxoplasma gondii histone deacetylase SIR2 0.0037 0 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0067 0.1405 0.1405
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0251 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.1405 0.1405
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0251 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0115 0.3637 0.3637
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0115 0.3637 0.3637
Echinococcus granulosus chromatin regulatory protein sir2 0.0251 1 1
Echinococcus multilocularis chromatin regulatory protein sir2 0.0251 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.1405 0.1405
Brugia malayi amidase 0.0115 0.3637 0.3637
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.0084 0.0084
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0251 1 1
Loa Loa (eye worm) transcriptional regulator 0.0251 1 1
Toxoplasma gondii histone deacetylase SIR2-like 0.0037 0 0.5
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0251 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0251 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0251 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0251 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0251 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0251 1 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0037 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.3637 0.3637
Echinococcus granulosus geminin 0.0191 0.7193 0.7193
Schistosoma mansoni fatty-acid amide hydrolase 0.0115 0.3637 0.3637
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0037 0 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0067 0.1405 0.1405
Giardia lamblia Hypothetical protein 0.0251 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.1405 0.1405
Echinococcus granulosus fatty acid amide hydrolase 1 0.0115 0.3637 0.3637
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0067 0.1405 0.1405
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0067 0.1405 0.1405
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0251 1 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0 0.5
Echinococcus multilocularis geminin 0.0191 0.7193 0.7193
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0067 0.1405 0.1405
Plasmodium vivax NAD-dependent deacetylase, putative 0.0037 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0115 0.3637 0.3637
Leishmania major silent information regulator 2, putative 0.0251 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0251 1 1
Mycobacterium ulcerans Sir2-like regulatory protein 0.0037 0 0.5
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0067 0.1405 0.1405

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.161 Agonist activity human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase relative to NECA ChEMBL. 18321038
Activity (functional) = 0.161 Agonist activity human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase relative to NECA ChEMBL. 18321038
logEC50 (functional) = -2.029 Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase ChEMBL. 18321038
logEC50 (functional) = -2.029 Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase ChEMBL. 18321038

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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