Detailed information for compound 607221

Basic information

Technical information
  • TDR Targets ID: 607221
  • Name: STOCK1S-62753
  • MW: 398.545 | Formula: C20H22N4OS2
  • H donors: 1 H acceptors: 3 LogP: 4.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1CCc2c(C1)sc1c2c(N)nc(n1)SCC(=O)c1ccccc1
  • InChi: 1S/C20H22N4OS2/c1-2-9-24-10-8-14-16(11-24)27-19-17(14)18(21)22-20(23-19)26-12-15(25)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H2,21,22,23)
  • InChiKey: UEZKZISJKXROCZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • Oprea1_551562

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
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0367 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0067 0.0713 0.1759
Entamoeba histolytica hypothetical protein 0.0036 0.0085 0.0327
Echinococcus granulosus transcription factor Dp 1 0.0039 0.0132 0.0068
Brugia malayi RNA recognition motif domain containing protein 0.019 0.3248 0.8648
Brugia malayi RNA binding protein 0.019 0.3248 0.8648
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0367 0.4664
Schistosoma mansoni hypothetical protein 0.0517 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0367 1
Echinococcus multilocularis tar DNA binding protein 0.019 0.3248 0.3205
Schistosoma mansoni hypothetical protein 0.0517 1 1
Schistosoma mansoni tar DNA-binding protein 0.019 0.3248 0.3205
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0367 1
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0367 0.4664
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.0132 0.0068
Brugia malayi TAR-binding protein 0.019 0.3248 0.8648
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.019 0.3248 0.8625
Leishmania major hypothetical protein, conserved 0.005 0.0367 0.4664
Trichomonas vaginalis set domain proteins, putative 0.0244 0.4367 1
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0367 1
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0367 0.4664
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0067 0.0713 1
Loa Loa (eye worm) RNA binding protein 0.019 0.3248 0.8625
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0067 0.0713 1
Brugia malayi beta-NAC-like protein 0.0035 0.0064 0.017
Schistosoma mansoni hypothetical protein 0.0036 0.0085 0.0021
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0713 1
Schistosoma mansoni tar DNA-binding protein 0.019 0.3248 0.3205
Entamoeba histolytica hypothetical protein 0.0036 0.0085 0.0327
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0713 1
Schistosoma mansoni tar DNA-binding protein 0.019 0.3248 0.3205
Entamoeba histolytica hypothetical protein 0.0036 0.0085 0.0327
Loa Loa (eye worm) TAR-binding protein 0.019 0.3248 0.8625
Brugia malayi hypothetical protein 0.005 0.0367 0.0976
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0067 0.0713 0.0654
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0085 0.0021
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0067 0.0713 0.0654
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0214 0.3756 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0067 0.0713 0.0654
Schistosoma mansoni tar DNA-binding protein 0.019 0.3248 0.3205
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0067 0.0713 0.1899
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0713 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0085 0.0021
Echinococcus multilocularis geminin 0.0517 1 1
Echinococcus granulosus tar DNA binding protein 0.019 0.3248 0.3205
Entamoeba histolytica hypothetical protein 0.0036 0.0085 0.0327
Onchocerca volvulus 0.0244 0.4367 0.5
Schistosoma mansoni tar DNA-binding protein 0.019 0.3248 0.3205
Brugia malayi Pre-SET motif family protein 0.0214 0.3756 1
Brugia malayi hypothetical protein 0.0036 0.0085 0.0226
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0085 0.0021
Loa Loa (eye worm) hypothetical protein 0.005 0.0367 0.082

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 1.008 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.008 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 1.415 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.415 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.08 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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.