Detailed information for compound 1665087

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 635.611 | Formula: C33H35BrN2O4S
  • H donors: 1 H acceptors: 4 LogP: 7.87 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(cc1)S(=O)(=O)NCCCCCCCCCCCn1c(=O)c2ccccc2c2c1c1ccccc1C2=O
  • InChi: 1S/C33H35BrN2O4S/c34-24-18-20-25(21-19-24)41(39,40)35-22-12-6-4-2-1-3-5-7-13-23-36-31-27-15-9-10-16-28(27)32(37)30(31)26-14-8-11-17-29(26)33(36)38/h8-11,14-21,35H,1-7,12-13,22-23H2
  • InChiKey: NNBDNRFPPAAHHJ-UHFFFAOYSA-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
Echinococcus granulosus inhibitor of apoptosis protein 0.0326 0.4545 0.4545
Onchocerca volvulus Deterin homolog 0.0326 0.4545 1
Loa Loa (eye worm) hypothetical protein 0.0381 0.5702 0.7103
Echinococcus multilocularis inhibitor of apoptosis protein 0.0326 0.4545 0.4545
Loa Loa (eye worm) hypothetical protein 0.0491 0.8027 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0326 0.4545 0.4545
Entamoeba histolytica phospholipase D, putative 0.0585 1 1
Echinococcus multilocularis phospholipase D1 0.0585 1 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0326 0.4545 0.4545
Loa Loa (eye worm) hypothetical protein 0.0326 0.4545 0.5662
Schistosoma mansoni phospholipase D 0.0585 1 1
Trypanosoma brucei cardiolipin synthetase, putative 0.0204 0.1973 0.5
Loa Loa (eye worm) hypothetical protein 0.0381 0.5702 0.7103
Trypanosoma cruzi cardiolipin synthetase, putative 0.0204 0.1973 0.5
Entamoeba histolytica phospholipase D, putative 0.0585 1 1
Trypanosoma cruzi cardiolipin synthetase, putative 0.0204 0.1973 0.5
Echinococcus multilocularis phospholipase D 0.0517 0.8562 0.8562
Toxoplasma gondii phospholipase D active site domain-containing protein 0.0204 0.1973 0.5
Echinococcus granulosus phospholipase D 0.0517 0.8562 0.8562
Brugia malayi Phospholipase D. Active site motif family protein 0.0204 0.1973 0.1973
Loa Loa (eye worm) hypothetical protein 0.0491 0.8027 1
Trypanosoma brucei cardiolipin synthetase 0.0204 0.1973 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0326 0.4545 0.4545
Echinococcus granulosus phospholipase D1 0.0585 1 1
Leishmania major phosphatidylglycerophosphate synthase, putative 0.011 0 0.5
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0326 0.4545 0.4545
Loa Loa (eye worm) hypothetical protein 0.0326 0.4545 0.5662
Onchocerca volvulus 0.0326 0.4545 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 111 uM Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis ChEMBL. 22536944
Inhibition (binding) Inhibition of human recombinant Top1-mediated DNA cleavage by polyacrylamide gel electrophoresis relative to camptothecin ChEMBL. 22536944

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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