Detailed information for compound 1644603

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.487 | Formula: C18H24N6O3S
  • H donors: 4 H acceptors: 5 LogP: 0.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nc(cnc1N)c1cccc(c1)NS(=O)(=O)C)NCC1CCNCC1
  • InChi: 1S/C18H24N6O3S/c1-28(26,27)24-14-4-2-3-13(9-14)15-11-21-17(19)16(23-15)18(25)22-10-12-5-7-20-8-6-12/h2-4,9,11-12,20,24H,5-8,10H2,1H3,(H2,19,21)(H,22,25)
  • InChiKey: UCJDFWBCXROCMH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TYRO3 protein tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_132328 All targets in OG5_132328
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
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0045 0.0045
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0184 0.5
Echinococcus multilocularis microsomal glutathione S transferase 3 0.1168 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0184 0.4866
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0184 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0378 0.0378
Onchocerca volvulus 0.0008 0 0.5
Brugia malayi hypothetical protein 0.0019 0.0095 0.2501
Schistosoma mansoni microsomal glutathione s-transferase 0.1168 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0184 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0378 0.0378
Onchocerca volvulus 0.0008 0 0.5
Toxoplasma gondii MAPEG family protein 0.1168 1 1
Onchocerca volvulus 0.0008 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0378 0.0378
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.1168 1 1
Brugia malayi hypothetical protein 0.0029 0.0184 0.4866
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0378 0.0378
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0378 1
Leishmania major hypothetical protein, conserved 0.0029 0.0184 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0378 0.0378
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0184 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0378 1
Schistosoma mansoni hypothetical protein 0.0013 0.0045 0.0045
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0045 0.0045
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0378 0.0378
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0378 0.0378
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0184 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0184 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.67 uM Inhibition of human recombinant Sky using poly-GT as substrate and [33P]ATP after 40 mins by beta counting ChEMBL. 22425453

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

1 literature reference was collected for this gene.

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