Detailed information for compound 503116

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.982 | Formula: C27H27ClN4O2
  • H donors: 1 H acceptors: 2 LogP: 3.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCN(C(=O)c1ccc(cc1)C)Cc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
  • InChi: 1S/C27H27ClN4O2/c1-19-8-10-21(11-9-19)26(33)31(15-5-14-29)18-25-30-24-16-22(28)12-13-23(24)27(34)32(25)17-20-6-3-2-4-7-20/h2-4,6-13,16H,5,14-15,17-18,29H2,1H3
  • InChiKey: IFEVGTALMPLYKA-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 kinesin family member 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K10398 kinesin family member 11, putative Get druggable targets OG5_128460 All targets in OG5_128460
Loa Loa (eye worm) kinesin-like protein KLP2 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium knowlesi kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus multilocularis kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium vivax kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Giardia lamblia Kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Neospora caninum hypothetical protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium yoelii Kinesin motor domain, putative Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium berghei kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium falciparum kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Entamoeba histolytica kinesin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Brugia malayi Kinesin motor domain containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Toxoplasma gondii kinesin motor domain-containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium hominis kinesin-like boursin Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma mansoni kinesin eg-5 Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium parvum kinesin-like boursin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus granulosus kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
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
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0088 0.2556 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0088 0.2556 1
Trichomonas vaginalis sulfite reductase, putative 0.0088 0.2556 1
Entamoeba histolytica type A flavoprotein, putative 0.0034 0 0.5
Leishmania major p450 reductase, putative 0.0088 0.2556 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0088 0.2556 0.1754
Brugia malayi FAD binding domain containing protein 0.0055 0.0973 0.3805
Toxoplasma gondii flavodoxin domain-containing protein 0.0044 0.0471 0.5
Treponema pallidum flavodoxin 0.0034 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0034 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0088 0.2556 1
Chlamydia trachomatis sulfite reductase 0.0055 0.0973 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0088 0.2556 0.1754
Trypanosoma cruzi p450 reductase, putative 0.0088 0.2556 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0044 0.0471 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0088 0.2556 0.1754
Echinococcus multilocularis kinesin family 1 0.0247 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0088 0.2556 1
Schistosoma mansoni cytochrome P450 reductase 0.0088 0.2556 0.2599
Loa Loa (eye worm) hypothetical protein 0.0088 0.2556 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0055 0.0973 0.3805
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0078 0.2086 0.8159
Brugia malayi flavodoxin family protein 0.0088 0.2556 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0088 0.2556 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0045 0.0502 0.0039
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0088 0.2556 1
Entamoeba histolytica type A flavoprotein, putative 0.0034 0 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0088 0.2556 0.1754
Giardia lamblia Hypothetical protein 0.0078 0.2086 0.5
Schistosoma mansoni hypothetical protein 0.0215 0.8495 1
Leishmania major cytochrome P450 reductase, putative 0.0078 0.2086 0.8159
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0088 0.2556 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0055 0.0973 0.0626
Plasmodium vivax flavodoxin domain containing protein 0.0078 0.2086 0.8159
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0088 0.2556 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0088 0.2556 0.5
Brugia malayi FAD binding domain containing protein 0.0088 0.2556 1
Entamoeba histolytica type A flavoprotein, putative 0.0034 0 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0088 0.2556 1
Giardia lamblia Nitric oxide synthase, inducible 0.0078 0.2086 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0034 0 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0088 0.2556 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0088 0.2556 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 280 nM Inhibition of KSP (unknown origin) ChEMBL. 17095225
IC50 (binding) = 280 nM Inhibition of KSP (unknown origin) ChEMBL. 17095225

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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