Detailed information for compound 437058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.025 | Formula: C25H27ClN4O3S
  • H donors: 1 H acceptors: 3 LogP: 3.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)N(S(=O)(=O)C)Cc1ccc2c(c1)cc(cc2)C(=N)N
  • InChi: 1S/C25H27ClN4O3S/c1-34(32,33)30(16-17-5-6-18-7-8-19(24(27)28)14-21(18)13-17)23-9-11-29(12-10-23)25(31)20-3-2-4-22(26)15-20/h2-8,13-15,23H,9-12,16H2,1H3,(H3,27,28)
  • InChiKey: ZMYNVVVUBTZLSS-UHFFFAOYSA-N  

Network

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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
Onchocerca volvulus 0.0411 1 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0512 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0411 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0085 0.1632 0.1632
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Echinococcus multilocularis peroxidasin 0.0085 0.1632 0.5356
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Loa Loa (eye worm) blistered cuticle protein 3 0.0085 0.1632 0.1632
Loa Loa (eye worm) tyrosinase 1 0.0411 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0127 0.2711 0.9198
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.0512 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Loa Loa (eye worm) acetyltransferase 0.014 0.3048 0.3048
Echinococcus granulosus peroxidasin 0.0085 0.1632 0.5539
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Schistosoma mansoni tyrosinase precursor 0.0411 1 1
Onchocerca volvulus 0.0085 0.1632 0.1632
Brugia malayi Animal haem peroxidase family protein 0.0085 0.1632 0.1632
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.0512 0.5
Brugia malayi Animal haem peroxidase family protein 0.0085 0.1632 0.1632
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.2947 1
Schistosoma mansoni lipoxygenase 0.0127 0.2711 0.2711
Onchocerca volvulus Peroxidase homolog 0.0085 0.1632 0.1632
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Loa Loa (eye worm) animal heme peroxidase 0.0085 0.1632 0.1632
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0424 0.5
Brugia malayi hypothetical protein 0.0085 0.1632 0.1632
Loa Loa (eye worm) animal heme peroxidase 0.0085 0.1632 0.1632
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0512 1
Onchocerca volvulus Dual oxidase homolog 0.0085 0.1632 0.1632
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Loa Loa (eye worm) animal heme peroxidase 0.0085 0.1632 0.1632
Schistosoma mansoni tyrosinase precursor 0.0411 1 1
Brugia malayi Animal haem peroxidase family protein 0.0085 0.1632 0.1632
Loa Loa (eye worm) ShTK domain-containing protein 0.0411 1 1
Brugia malayi Common central domain of tyrosinase family protein 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0424 1
Onchocerca volvulus 0.0411 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0411 1 1
Brugia malayi Peroxidasin 0.0085 0.1632 0.1632
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0411 1 1
Onchocerca volvulus Peroxidase homolog 0.0085 0.1632 0.1632
Onchocerca volvulus Peroxidasin homolog 0.0085 0.1632 0.1632
Onchocerca volvulus 0.0085 0.1632 0.1632
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Onchocerca volvulus 0.0085 0.1632 0.1632
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0512 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Onchocerca volvulus Peroxidasin homolog 0.0085 0.1632 0.1632
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0127 0.2711 0.8894
Onchocerca volvulus 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.3048 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0424 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0085 0.1632 0.1632
Schistosoma mansoni peroxidasin 0.0085 0.1632 0.1632
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.3048 0.3048
Brugia malayi Animal haem peroxidase family protein 0.0085 0.1632 0.1632
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.3048 0.3048
Onchocerca volvulus 0.0411 1 1
Schistosoma mansoni lipoxygenase 0.0089 0.1731 0.1731
Brugia malayi Animal haem peroxidase family protein 0.0085 0.1632 0.1632
Loa Loa (eye worm) hypothetical protein 0.0085 0.1632 0.1632
Schistosoma mansoni peroxidasin 0.0085 0.1632 0.1632
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0512 0.1738
Brugia malayi Blistered cuticle protein 3 0.0085 0.1632 0.1632

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of human factor 10a ChEMBL. 17416533
IC50 (binding) > 100 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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