Detailed information for compound 1447586

Basic information

Technical information
  • TDR Targets ID: 1447586
  • Name: G071-1039
  • MW: 551.08 | Formula: C27H23ClN4O3S2
  • H donors: 1 H acceptors: 5 LogP: 4.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NCc1ccc(cc1)C)CSc1ncc2c(n1)c1ccc(cc1N(S2(=O)=O)Cc1ccccc1)Cl
  • InChi: 1S/C27H23ClN4O3S2/c1-18-7-9-19(10-8-18)14-29-25(33)17-36-27-30-15-24-26(31-27)22-12-11-21(28)13-23(22)32(37(24,34)35)16-20-5-3-2-4-6-20/h2-13,15H,14,16-17H2,1H3,(H,29,33)
  • InChiKey: FSQRKPMLWZDJKS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • NCGC00128357-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

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
Brugia malayi valosin containing protein 0.0872 0.4584 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.1487 1 1
Trypanosoma brucei Valosin-containing protein 0.1411 0.9326 0.5
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.1487 1 0.5
Loa Loa (eye worm) vesicle-fusing ATPase 0.0872 0.4584 1
Mycobacterium tuberculosis Putative conserved ATPase 0.089 0.4742 0.5
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.1411 0.9326 1
Entamoeba histolytica cdc48-like protein, putative 0.1411 0.9326 0.5
Toxoplasma gondii cell division protein CDC48AP 0.089 0.4742 0.0000097958
Toxoplasma gondii cell division protein CDC48CY 0.1487 1 1
Loa Loa (eye worm) hypothetical protein 0.0872 0.4584 1
Giardia lamblia AAA family ATPase 0.089 0.4742 0.5
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.1411 0.9326 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1411 0.9326 0.9122
Trypanosoma cruzi Valosin-containing protein, putative 0.1411 0.9326 0.5
Mycobacterium ulcerans ATPase 0.089 0.4742 0.5
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.1411 0.9326 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1487 1 1
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.1411 0.9326 0.5
Brugia malayi vesicle-fusing ATPase 0.0872 0.4584 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.1487 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.