Detailed information for compound 437056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.606 | Formula: C26H29N5O2S
  • H donors: 1 H acceptors: 3 LogP: 3.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)CN1CCC(CC1)N(S(=O)(=O)C)Cc1ccc2c(c1)cc(cc2)C(=N)N
  • InChi: 1S/C26H29N5O2S/c1-34(32,33)31(18-21-5-6-22-7-8-23(26(28)29)15-24(22)14-21)25-9-11-30(12-10-25)17-20-4-2-3-19(13-20)16-27/h2-8,13-15,25H,9-12,17-18H2,1H3,(H3,28,29)
  • InChiKey: ZHNIAMXHSGWPMU-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 coagulation factor X Starlite/ChEMBL References

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) exodeoxyribonuclease III family protein 0.002 0.0134 0.0134
Brugia malayi acetyltransferase, GNAT family protein 0.0152 0.5031 0.5031
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0921 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0287 1 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0921 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0134 0.0276
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0152 0.5031 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.1059 1
Loa Loa (eye worm) tyrosinase 1 0.0287 1 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0152 0.5031 0.5031
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0134 0.5
Onchocerca volvulus 0.0287 1 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.1059 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0287 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0134 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0134 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0287 1 1
Loa Loa (eye worm) hypothetical protein 0.0287 1 1
Schistosoma mansoni tyrosinase precursor 0.0287 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0287 1 1
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0287 1 1
Schistosoma mansoni tyrosinase precursor 0.0287 1 1
Onchocerca volvulus 0.0287 1 1
Toxoplasma gondii exonuclease III APE 0.002 0.0134 0.1269
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.0921 1
Onchocerca volvulus 0.0287 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0134 0.0267
Onchocerca volvulus 0.0287 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0134 0.5
Loa Loa (eye worm) acetyltransferase 0.0152 0.5031 0.5031
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0134 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.1059 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0287 1 1
Schistosoma mansoni ap endonuclease 0.002 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0287 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0134 0.5
Schistosoma mansoni ap endonuclease 0.002 0.0134 0.0134
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.1059 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0134 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.1059 0.2173
Echinococcus granulosus histone acetyltransferase KAT2B 0.0148 0.4873 1
Brugia malayi Common central domain of tyrosinase family protein 0.0287 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0134 0.0134
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.1059 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0134 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.3 uM Inhibition of human factor 10a ChEMBL. 17416533
IC50 (binding) = 2.3 uM Inhibition of human factor 10a ChEMBL. 17416533
Selectivity ratio (binding) > 100 Selectivity for human factor 10a over human trypsin ChEMBL. 17416533
Selectivity ratio (binding) > 7000 Selectivity for human factor 10a over human thrombin ChEMBL. 17416533

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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