Detailed information for compound 289910

Basic information

Technical information
  • TDR Targets ID: 289910
  • Name: N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]pheny l]-2-[2-[[4-[(4-methylpyrimidin-2-yl)sulfamoy l]phenyl]carbamoyl]phenyl]disulfanylbenzamide
  • MW: 798.933 | Formula: C36H30N8O6S4
  • H donors: 4 H acceptors: 10 LogP: 4.77 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccnc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SSc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C
  • InChi: 1S/C36H30N8O6S4/c1-23-19-21-37-35(39-23)43-53(47,48)27-15-11-25(12-16-27)41-33(45)29-7-3-5-9-31(29)51-52-32-10-6-4-8-30(32)34(46)42-26-13-17-28(18-14-26)54(49,50)44-36-38-22-20-24(2)40-36/h3-22H,1-2H3,(H,41,45)(H,42,46)(H,37,39,43)(H,38,40,44)
  • InChiKey: FXLIRUOXVRNABI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[2-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl-benzamide
  • 2-[2-[[4-[(4-methyl-2-pyrimidinyl)sulfamoyl]anilino]-oxomethyl]phenyl]disulfanyl-N-[4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl]benzamide
  • N-[4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl]-2-[2-[[[4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl]amino]-oxomethyl]phenyl]disulfanylbenzamide
  • AIDS-071830
  • AIDS071830
  • N-(4-{[(4-Methylpyrimidin-2-yl)amino]sulfonyl}phenyl)[2-({2-[N-(4-{[(4-methylpyrimidin-2-yl)amino]sulfonyl}phenyl)carbamoyl]phenyl}disulfanyl)phenyl]carboxamide

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
Loa Loa (eye worm) hypothetical protein 0.0229 0.298 0.2951
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0403 0.6559 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0168 0.1718 0.1256
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0229 0.298 0.3536
Leishmania major hypothetical protein, conserved 0.0207 0.2527 0.5
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0246 0.3325 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0403 0.6559 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0544 0.9453 0.922
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0403 0.6559 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0134 0.1023 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0403 0.6559 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0509 0.8723 1
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0544 0.9453 0.922
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0167 0.1703 0.123
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0571 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0403 0.6559 1
Entamoeba histolytica hypothetical protein 0.0341 0.5282 0.7694
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0341 0.5282 0.7694
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0382 0.6112 0.9194
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0308 0.4601 0.6464
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0134 0.1023 0.0746
Loa Loa (eye worm) hypothetical protein 0.0174 0.1856 0.1571
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0308 0.4601 0.6464
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0571 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0185 0.208 0.2515
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0403 0.6559 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0403 0.6559 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.2 uM Effective antiviral concentration against HIV-1 infected CEM-SS cells ChEMBL. 9888834
IC50 (functional) = 56.7 uM Antiviral activity against HIV-1 infected CEM-SS cells was determined in XTT cytoprotection assay ChEMBL. 9888834
TI (ADMET) = 13.5 Therapeutic index (EC50 / IC50) ChEMBL. 9888834

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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