Detailed information for compound 305928

Basic information

Technical information
  • TDR Targets ID: 305928
  • Name: N-[4-[(4-phenyldiazenylphenyl)sulfamoyl]pheny l]-2,2-bis(7H-purin-6-ylsulfanyl)acetamide
  • MW: 694.769 | Formula: C30H22N12O3S3
  • H donors: 4 H acceptors: 9 LogP: 4.44 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C(Sc1[nH]cnc2c1ncn2)Sc1[nH]cnc2c1ncn2)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)/N=N/c1ccccc1
  • InChi: 1S/C30H22N12O3S3/c43-27(30(46-28-23-25(33-14-31-23)35-16-37-28)47-29-24-26(34-15-32-24)36-17-38-29)39-18-10-12-22(13-11-18)48(44,45)42-21-8-6-20(7-9-21)41-40-19-4-2-1-3-5-19/h1-17,30,42H,(H,39,43)(H,31,33,35,37)(H,32,34,36,38)/b41-40+
  • InChiKey: NVSNJPQWTWDYBD-CDJCAARLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[(4-phenylazophenyl)sulfamoyl]phenyl]-2,2-bis(7H-purin-6-ylsulfanyl)acetamide
  • N-[4-[(4-phenylazophenyl)sulfamoyl]phenyl]-2,2-bis(7H-purin-6-ylthio)acetamide
  • N-[4-[(4-phenyldiazenylphenyl)sulfamoyl]phenyl]-2,2-bis(7H-purin-6-ylsulfanyl)ethanamide

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
Treponema pallidum ribonuclease H (rnhA) 0.0614 0.2497 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1189 0.4761
Schistosoma mansoni jumonji domain containing protein 0.0083 0.0137 0.0137
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0156 0.0462 0.5
Leishmania major ribonuclease H1, putative 0.0614 0.2497 0.5
Trypanosoma brucei ribonuclease H1 0.0614 0.2497 0.2497
Onchocerca volvulus 0.0053 0.0003 0.0011
Brugia malayi jmjC domain containing protein 0.0104 0.0232 0.0931
Trypanosoma cruzi ribonuclease H1, putative 0.0614 0.2497 1
Brugia malayi RNase H family protein 0.0614 0.2497 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.0061 0.0548
Trypanosoma cruzi ribonuclease H1, putative 0.0614 0.2497 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0003 0.0011
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.032 0.1189 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1189 0.4761
Schistosoma mansoni phosphoglucomutase 0.0614 0.2497 0.2497
Echinococcus granulosus survival motor neuron protein 1 0.0259 0.0918 0.3675
Giardia lamblia Fructose-bisphosphate aldolase 0.032 0.1189 0.4761
Echinococcus multilocularis ribonuclease H1 0.0614 0.2497 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1189 0.4761
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1189 0.4761
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0156 0.0462 1
Schistosoma mansoni survival motor neuron protein 0.0053 0.0003 0.0003
Trypanosoma brucei unspecified product 0.0666 0.2728 0.2728
Brugia malayi hypothetical protein 0.0259 0.0918 0.3675
Toxoplasma gondii ribonuclease HI protein 0.0614 0.2497 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1189 0.4761
Schistosoma mansoni hypothetical protein 0.0053 0.0003 0.0003
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1189 0.4761
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.032 0.1189 0.5
Brugia malayi RNase H family protein 0.0614 0.2497 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1189 0.4761
Trypanosoma brucei RNA helicase, putative 0.2303 1 1
Giardia lamblia Ribonuclease H 0.0614 0.2497 1
Onchocerca volvulus Ribonuclease H1 homolog 0.0614 0.2497 1
Brugia malayi RNase H family protein 0.0614 0.2497 1
Schistosoma mansoni phosphoglucomutase 0.0614 0.2497 0.2497
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0666 0.2728 0.2728
Trypanosoma brucei hypothetical protein, conserved 0.0666 0.2728 0.2728
Schistosoma mansoni phosphoglucomutase 0.0614 0.2497 0.2497
Trypanosoma brucei ingi protein (ORF1) 0.0666 0.2728 0.2728
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0104 0.0232 0.0931
Trypanosoma brucei ingi protein (ORF1) 0.0666 0.2728 0.2728
Echinococcus multilocularis survival motor neuron protein 1 0.0259 0.0918 0.3675
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0104 0.0232 0.0931
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0156 0.0462 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.1189 0.4761
Trichomonas vaginalis ribonuclease H1, putative 0.0614 0.2497 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.0918 1
Echinococcus granulosus ribonuclease H1 0.0614 0.2497 1
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0614 0.2497 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 112 uM Inhibitory concentration against HIV-1 integrase by strand transfer method ChEMBL. 9083480
IC50 (binding) = 112 uM Inhibitory concentration against HIV-1 integrase by strand transfer method ChEMBL. 9083480
IC50 (binding) = 140 uM Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method ChEMBL. 9083480
IC50 (binding) = 140 uM Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method ChEMBL. 9083480

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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