Detailed information for compound 972868

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.325 | Formula: C22H19Cl2N5O2
  • H donors: 2 H acceptors: 3 LogP: 4.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)C(=O)Nc1ccc(nc1)Cl)NC(=O)c1ccc(cc1)C(=N)N(C)C
  • InChi: 1S/C22H19Cl2N5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)28-18-9-7-15(23)11-17(18)22(31)27-16-8-10-19(24)26-12-16/h3-12,25H,1-2H3,(H,27,31)(H,28,30)
  • InChiKey: NKBNQXYTCGESSO-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) hypothetical protein 0.0057 0.0074 0.2603
Loa Loa (eye worm) hypothetical protein 0.0048 0.0052 0.1831
Treponema pallidum fructose-bisphosphate aldolase 0.0623 0.1533 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0304 0.0711 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.0166 0.3819
Plasmodium vivax hypothetical protein, conserved 0.0028 0 0.5
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0057 0.0074 0.1705
Giardia lamblia Hypothetical protein 0.0057 0.0074 0.0483
Trypanosoma cruzi nucleoside transporter 1, putative 0.0057 0.0074 0.5
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0057 0.0074 1
Trypanosoma cruzi nucleoside transporter-like, putative 0.0057 0.0074 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0015 0.0353
Toxoplasma gondii nucleoside transporter protein 0.0057 0.0074 0.0074
Brugia malayi MH2 domain containing protein 0.0139 0.0284 1
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.0284 1
Trypanosoma cruzi nucleobase transporter, putative 0.0057 0.0074 0.5
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0117 0.2689
Schistosoma mansoni protein kinase 0.0057 0.0074 0.1705
Echinococcus granulosus equilibrative nucleoside transporter 0.0057 0.0074 0.1705
Trypanosoma brucei adenosine transporter, putative 0.3906 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.0284 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0623 0.1533 1
Leishmania major nucleoside transporter 1, putative 0.0057 0.0074 0.5
Brugia malayi jmjC domain containing protein 0.0034 0.0015 0.0539
Trypanosoma cruzi nucleoside transporter 1, putative 0.0057 0.0074 0.5
Schistosoma mansoni hypothetical protein 0.0197 0.0434 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0015 0.0539
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0015 0.0353
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0029 0.0657
Toxoplasma gondii nucleoside transporter protein 0.0057 0.0074 0.0074
Trypanosoma cruzi nucleoside transporter-like, putative 0.0057 0.0074 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0623 0.1533 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0015 0.0353
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0623 0.1533 1
Brugia malayi hypothetical protein 0.0057 0.0074 0.2603
Leishmania major inosine-guanosine transporter;with=GeneDB:LinJ36_V3.2040 0.0057 0.0074 0.5
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.0057 0.0074 1
Brugia malayi Nucleoside transporter family protein 0.0057 0.0074 0.2603
Leishmania major nucleobase transporter 0.0057 0.0074 0.5
Echinococcus multilocularis geminin 0.0197 0.0434 1
Brugia malayi jmjC domain containing protein 0.0093 0.0166 0.583
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0623 0.1533 1
Schistosoma mansoni hypothetical protein 0.0197 0.0434 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0623 0.1533 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0078 0.2729
Leishmania major nucleobase transporter 0.0057 0.0074 0.5
Echinococcus granulosus geminin 0.0197 0.0434 1
Trypanosoma cruzi nucleobase transporter, putative 0.0057 0.0074 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0623 0.1533 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0074 0.2603
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.0166 0.3819
Trypanosoma cruzi nucleobase transporter, putative 0.0057 0.0074 0.5
Schistosoma mansoni equilibrative nucleoside transporter 0.0057 0.0074 0.1705
Plasmodium falciparum phd finger protein, putative 0.0028 0 0.5
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0057 0.0074 0.1705
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0057 0.0074 0.1705
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0015 0.0353
Loa Loa (eye worm) hypothetical protein 0.0057 0.0074 0.2603
Trypanosoma cruzi nucleoside transporter 1, putative 0.0057 0.0074 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0623 0.1533 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0304 0.0711 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0074 0.2603
Leishmania major nucleoside transporter 1, putative 0.0057 0.0074 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0304 0.0711 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0623 0.1533 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0623 0.1533 1
Brugia malayi hypothetical protein 0.0057 0.0074 0.2603
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0623 0.1533 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0623 0.1533 1
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0029 0.0657

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM Inhibition of Factor 10a ChEMBL. 19297154

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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