Detailed information for compound 1682639

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.501 | Formula: C22H23N3O3S
  • H donors: 1 H acceptors: 4 LogP: 3.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c1nccc2
  • InChi: 1S/C22H23N3O3S/c1-2-16-8-3-4-11-18(16)24-22(26)19-12-7-15-25(19)29(27,28)20-13-5-9-17-10-6-14-23-21(17)20/h3-6,8-11,13-14,19H,2,7,12,15H2,1H3,(H,24,26)/t19-/m0/s1
  • InChiKey: PKWIYWNVKISJMW-IBGZPJMESA-N  


Substructure search Similarity search

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 tar DNA-binding protein 0.0067 1 1
Schistosoma mansoni tar DNA-binding protein 0.0067 1 1
Plasmodium falciparum DNA repair protein RAD2, putative 0.0005 0.038 0.1076
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0025 0.3535 1
Giardia lamblia Flap structure-specific endonuclease 0.0025 0.3535 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.6531 0.6394
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.6531 0.6394
Brugia malayi Flap endonuclease-1 0.0025 0.3535 0.328
Schistosoma mansoni tar DNA-binding protein 0.0067 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.6531 0.6394
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0025 0.3535 1
Echinococcus granulosus tar DNA binding protein 0.0067 1 1
Plasmodium falciparum flap endonuclease 1 0.0025 0.3535 1
Echinococcus multilocularis flap endonuclease 1 0.0025 0.3535 0.328
Plasmodium vivax exonuclease I, putative 0.0005 0.038 0.1076
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0025 0.3535 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0025 0.3535 1
Loa Loa (eye worm) TAR-binding protein 0.0067 1 1
Entamoeba histolytica Flap nuclease, putative 0.0025 0.3535 1
Schistosoma mansoni tar DNA-binding protein 0.0067 1 1
Schistosoma mansoni tar DNA-binding protein 0.0067 1 1
Echinococcus multilocularis tar DNA binding protein 0.0067 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.6531 0.6394
Plasmodium falciparum exonuclease I, putative 0.0005 0.038 0.1076
Brugia malayi TAR-binding protein 0.0067 1 1
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0025 0.3535 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.6531 0.6394
Loa Loa (eye worm) RNA binding protein 0.0067 1 1
Schistosoma mansoni flap endonuclease-1 0.0023 0.3155 0.2884
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.6531 0.6394
Loa Loa (eye worm) flap endonuclease-1 0.0025 0.3535 0.328
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.6531 0.6394
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.6531 0.6394
Plasmodium vivax flap endonuclease 1, putative 0.0025 0.3535 1
Echinococcus granulosus flap endonuclease 1 0.0025 0.3535 0.328
Brugia malayi RNA recognition motif domain containing protein 0.0067 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.6531 0.6394
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 1 1
Plasmodium vivax DNA repair protein RAD2, putative 0.0005 0.038 0.1076

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 50 uM Cytotoxicity against human Hep2 cells by Cell Titer-Glo assay ChEMBL. 23043370

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

No literature references available for this target.

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