Detailed information for compound 428233

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.474 | Formula: C21H21N3O4S
  • H donors: 1 H acceptors: 3 LogP: 3.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1nc(OC)ccc1NS(=O)(=O)c1ccc2c(c1)c1ccccc1n2CC
  • InChi: 1S/C21H21N3O4S/c1-4-24-18-8-6-5-7-15(18)16-13-14(9-11-19(16)24)29(25,26)23-17-10-12-20(27-2)22-21(17)28-3/h5-13,23H,4H2,1-3H3
  • InChiKey: HJGNVEGNZJXIIP-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
Loa Loa (eye worm) ryanodine receptor 0.094 0.2845 0.4912
Loa Loa (eye worm) hypothetical protein 0.0382 0.0315 0.0543
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0907 0.2697 1
Echinococcus granulosus microtubule associated protein 2 0.0806 0.224 0.2863
Echinococcus multilocularis expressed protein 0.0436 0.056 0.0715
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0907 0.2697 1
Brugia malayi hypothetical protein 0.0903 0.2679 0.2679
Echinococcus multilocularis microtubule associated protein 2 0.0806 0.224 0.2863
Brugia malayi cation channel family protein 0.1075 0.3462 0.3462
Loa Loa (eye worm) hypothetical protein 0.0479 0.0752 0.1299
Schistosoma mansoni ryanodine receptor related 0.2515 1 1
Leishmania major hypothetical protein, conserved 0.0617 0.1379 1
Loa Loa (eye worm) hypothetical protein 0.0459 0.0663 0.1144
Echinococcus granulosus expressed protein 0.0436 0.056 0.0715
Schistosoma mansoni microtubule-associated protein tau 0.0806 0.224 0.224
Schistosoma mansoni hypothetical protein 0.062 0.1396 0.1396
Echinococcus granulosus ryanodine receptor 44f 0.2037 0.7827 1
Echinococcus multilocularis ryanodine receptor 44f 0.2037 0.7827 1
Loa Loa (eye worm) ryanodine receptor 0.0594 0.1275 0.22
Loa Loa (eye worm) hypothetical protein 0.1589 0.5792 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0769 0.2071 0.2071
Echinococcus multilocularis ryanodine receptor 44f 0.1589 0.5792 0.7401
Echinococcus granulosus ryanodine receptor 44f 0.1589 0.5792 0.7401

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 22 nM Antiproliferative activity against human Molt3 cells ChEMBL. 17197178
IC50 (functional) = 22 nM Antiproliferative activity against human Molt3 cells ChEMBL. 17197178
IC50 (functional) = 122 nM Cytotoxicity against human CEM cells ChEMBL. 17197178
IC50 (functional) = 122 nM Cytotoxicity against human CEM cells ChEMBL. 17197178
IC50 (functional) = 193 nM Antiproliferative activity against human DND1 cells ChEMBL. 17197178
IC50 (functional) = 241 nM Antiproliferative activity against human MCF7 cells ChEMBL. 17197178
IC50 (functional) = 241 nM Antiproliferative activity against human MCF7 cells ChEMBL. 17197178
IC50 (functional) = 603 nM Antiproliferative activity against human PC3 cells ChEMBL. 17197178
IC50 (functional) = 603 nM Antiproliferative activity against human PC3 cells ChEMBL. 17197178
IC50 (functional) = 729 nM Antiproliferative activity against human DU145 cells ChEMBL. 17197178
IC50 (functional) = 729 nM Antiproliferative activity against human DU145 cells ChEMBL. 17197178
IC50 (functional) = 976 nM Antiproliferative activity against human Bel-7402 cells ChEMBL. 17197178
IC50 (functional) = 976 nM Antiproliferative activity against human Bel-7402 cells ChEMBL. 17197178

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17197178

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

No external resources registered 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.