Detailed information for compound 915180

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.681 | Formula: C32H36N8O2
  • H donors: 4 H acceptors: 3 LogP: 2.84 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCn1cc(c(n1)c1ccc(cc1)NC(=O)Nc1ccccc1)c1ccnc2c1cc([nH]2)CNCCN1CCOCC1
  • InChi: 1S/C32H36N8O2/c1-2-40-22-29(30(38-40)23-8-10-25(11-9-23)37-32(41)36-24-6-4-3-5-7-24)27-12-13-34-31-28(27)20-26(35-31)21-33-14-15-39-16-18-42-19-17-39/h3-13,20,22,33H,2,14-19,21H2,1H3,(H,34,35)(H2,36,37,41)
  • InChiKey: JPQQLLUZYXRSBP-UHFFFAOYSA-N  

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 aurora kinase A Starlite/ChEMBL References
Homo sapiens aurora kinase B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 aurora kinase B 303 aa 299 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum nitric oxide synthase, putative 0.1504 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0746 0.4316 0.4316
Loa Loa (eye worm) FAD binding domain-containing protein 0.1504 1 1
Leishmania major hypothetical protein, conserved 0.0575 0.3033 0.3033
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0575 0.3033 0.3033
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.1504 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0575 0.3033 0.5
Mycobacterium tuberculosis Possible oxygenase 0.0171 0 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0746 0.4316 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1504 1 1
Brugia malayi FAD binding domain containing protein 0.1504 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1504 1 1
Plasmodium vivax hypothetical protein, conserved 0.0575 0.3033 0.3033
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0171 0 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0575 0.3033 0.3033
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1504 1 1
Leishmania major cytochrome P450 reductase, putative 0.1333 0.8717 0.8717
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.1504 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.1333 0.8717 1
Chlamydia trachomatis sulfite reductase 0.0929 0.5684 1
Loa Loa (eye worm) flavodoxin family protein 0.0575 0.3033 0.3033
Toxoplasma gondii flavodoxin domain-containing protein 0.0746 0.4316 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.1504 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.1504 1 1
Brugia malayi FAD binding domain containing protein 0.0929 0.5684 0.5684
Echinococcus granulosus NADPH cytochrome P450 reductase 0.1504 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0575 0.3033 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0929 0.5684 0.5684
Brugia malayi flavodoxin family protein 0.0575 0.3033 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0575 0.3033 0.5
Onchocerca volvulus 0.0171 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0575 0.3033 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.1504 1 1
Echinococcus granulosus methionine synthase reductase 0.0929 0.5684 0.5684
Treponema pallidum flavodoxin 0.0575 0.3033 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.1504 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0929 0.5684 0.5684
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.1504 1 1
Echinococcus multilocularis methionine synthase reductase 0.0929 0.5684 0.5684
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0575 0.3033 0.3033
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.1504 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.1333 0.8717 0.8159
Loa Loa (eye worm) hypothetical protein 0.1504 1 1
Trichomonas vaginalis sulfite reductase, putative 0.1504 1 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0575 0.3033 0.3033
Mycobacterium tuberculosis Probable oxidoreductase 0.0171 0 0.5
Giardia lamblia Hypothetical protein 0.1333 0.8717 1
Plasmodium vivax flavodoxin domain containing protein 0.1333 0.8717 0.8717
Entamoeba histolytica type A flavoprotein, putative 0.0575 0.3033 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0758 0.4402 0.4402
Mycobacterium tuberculosis Probable monooxygenase 0.0171 0 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.1504 1 1
Trypanosoma cruzi p450 reductase, putative 0.1504 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0575 0.3033 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0575 0.3033 0.3033
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1504 1 1
Leishmania major p450 reductase, putative 0.1504 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0171 0 0.5
Schistosoma mansoni cytochrome P450 reductase 0.1504 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2857 nM Antiproliferative activity against human A549 cells after 6 to 7 days by celltiter-glo luminescence assay in absence of 70% human serum albumin ChEMBL. 20420387
IC50 (binding) = 22 nM Inhibition of human Aurora B by rapid dilution method ChEMBL. 20420387
IC50 (binding) = 2445 nM Inhibition of human Aurora A ChEMBL. 20420387

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20420387

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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