Detailed information for compound 1726176

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.608 | Formula: C26H23N3O5S2
  • H donors: 1 H acceptors: 3 LogP: 4.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSc1ccc(cc1)C1CC(=NN1c1ccc(cc1)S(=O)(=O)N)c1c(OC)ccc2c1oc(=O)cc2
  • InChi: 1S/C26H23N3O5S2/c1-33-23-13-5-17-6-14-24(30)34-26(17)25(23)21-15-22(16-3-9-19(35-2)10-4-16)29(28-21)18-7-11-20(12-8-18)36(27,31)32/h3-14,22H,15H2,1-2H3,(H2,27,31,32)
  • InChiKey: ZEPMHZRLSCRWBC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Brugia malayi RNA, U transporter 1 0.0087 0.1421 0.1421
Plasmodium vivax importin-beta 2, putative 0.0031 0.0178 1
Echinococcus multilocularis snurportin 1 0.0328 0.6703 0.6703
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0051 0.0051
Loa Loa (eye worm) hypothetical protein 0.0031 0.0178 0.0178
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0051 0.0051
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.0145 0.2695 0.5
Leishmania major importin beta-1 subunit, putative 0.0025 0.0051 0.0052
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0178 0.0183
Toxoplasma gondii PPIC-type PPIASE domain-containing protein 0.0145 0.2695 0.2763
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0467 0.9753 1
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0178 0.0178
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0145 0.2695 0.2763
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0051 0.0052
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0051 0.0051
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0145 0.2695 0.2763
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0145 0.2695 0.2763
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0328 0.6703 0.6703
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0145 0.2695 0.2763
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0467 0.9753 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0467 0.9753 1
Trichomonas vaginalis rotamase, putative 0.0467 0.9753 0.9753
Echinococcus granulosus snurportin 1 0.0328 0.6703 0.6703
Echinococcus granulosus importin subunit beta 1 0.0031 0.0178 0.0178
Plasmodium falciparum importin beta, putative 0.0031 0.0178 1
Schistosoma mansoni importin beta-1 0.0031 0.0178 0.0178
Brugia malayi Importin beta-1 subunit 0.0031 0.0178 0.0178
Toxoplasma gondii peptidylprolyl isomerase 0.0467 0.9753 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0467 0.9753 1
Entamoeba histolytica hypothetical protein 0.0025 0.0051 0.0052
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0178 0.0183
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0178 0.0183
Schistosoma mansoni hypothetical protein 0.0328 0.6703 0.6703
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0467 0.9753 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.04 uM Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay ChEMBL. 23291120
Inhibition (binding) < 5 % Inhibition of PI3K p110alpha/p85alpha (unknown origin) at 50 uM by ADP-Glo assay ChEMBL. 23291120

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23291120

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.

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