Detailed information for compound 1609586

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.517 | Formula: C19H19N5OS2
  • H donors: 2 H acceptors: 4 LogP: 3.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)NCc1nc(c([nH]1)c1ccc2c(c1)scn2)c1scc(n1)C
  • InChi: 1S/C19H19N5OS2/c1-3-4-16(25)20-8-15-23-17(18(24-15)19-22-11(2)9-26-19)12-5-6-13-14(7-12)27-10-21-13/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,25)(H,23,24)
  • InChiKey: OKFUFEJJSJNOTF-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 activin A receptor, type IB Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04674 transforming growth factor, beta receptor I, putative Get druggable targets OG5_129709 All targets in OG5_129709
Brugia malayi bone morphogenetic protein type 1 receptor Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus multilocularis TGF beta receptor type 1 Get druggable targets OG5_129709 All targets in OG5_129709
Schistosoma mansoni protein kinase Get druggable targets OG5_129709 All targets in OG5_129709
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus granulosus TGF-beta receptor type-1 Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus granulosus TGF beta receptor type 1 Get druggable targets OG5_129709 All targets in OG5_129709
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 multilocularis TGF beta receptor type 1 0.0191 0.0665 1
Toxoplasma gondii hypothetical protein 0.1666 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1666 1 1
Echinococcus granulosus TGF-beta receptor type-1 0.0191 0.0665 1
Brugia malayi bone morphogenetic protein type 1 receptor 0.0191 0.0663 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1666 1 1
Loa Loa (eye worm) hypothetical protein 0.1666 1 1
Echinococcus granulosus TGF beta receptor type 1 0.0191 0.0665 1
Schistosoma mansoni protein kinase 0.0191 0.0665 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.2 nM Inhibition of human recombinant GST-fused ALK5 using TMB substrate after 30 mins by ELISA ChEMBL. 22325945
IC50 (binding) = 32 nM Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay ChEMBL. 22325945
Inhibition (binding) = 57 % Inhibition of recombinant p38alpha at 10 uM after 90 mins fluorescence assay ChEMBL. 22325945
Inhibition (binding) = 58 % Inhibition of recombinant LCK at 10 uM after 90 mins fluorescence assay ChEMBL. 22325945
Inhibition (binding) = 60 % Inhibition of recombinant LYN at 10 uM after 90 mins fluorescence assay ChEMBL. 22325945
Inhibition (binding) = 63 % Inhibition of recombinant CK1delta at 10 uM after 90 mins fluorescence assay ChEMBL. 22325945
Inhibition (binding) = 75 % Inhibition of recombinant HGK at 10 uM after 90 mins fluorescence assay ChEMBL. 22325945
Inhibition (binding) = 94 % Inhibition of recombinant KDR at 10 uM after 90 mins fluorescence assay ChEMBL. 22325945

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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