Detailed information for compound 1655184

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.588 | Formula: C27H26F3N5O2S
  • H donors: 2 H acceptors: 3 LogP: 3.97 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(Cc1ccc(s1)c1cnc(c(n1)c1ccc(c(c1)OC(c1ccccc1C(F)(F)F)C)C(=O)N)N)C
  • InChi: 1S/C27H26F3N5O2S/c1-15(18-6-4-5-7-20(18)27(28,29)30)37-22-12-16(8-10-19(22)26(32)36)24-25(31)33-13-21(34-24)23-11-9-17(38-23)14-35(2)3/h4-13,15H,14H2,1-3H3,(H2,31,33)(H2,32,36)
  • InChiKey: JBRZKYLSQYOAJO-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 NIMA-related kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis NEK2 protein Get druggable targets OG5_129446 All targets in OG5_129446
Candida albicans likely protein kinase similar to S. cerevisiae KIN3 (YAR018C) Get druggable targets OG5_129446 All targets in OG5_129446
Giardia lamblia Kinase, NEK Get druggable targets OG5_129446 All targets in OG5_129446
Plasmodium yoelii NIMA-related protein kinase Get druggable targets OG5_129446 All targets in OG5_129446
Neospora caninum MGC81305 protein, related Get druggable targets OG5_129446 All targets in OG5_129446
Cryptosporidium parvum NEK2 protein, putative Get druggable targets OG5_129446 All targets in OG5_129446
Plasmodium vivax NIMA-related protein kinase (Pfnek-1), putative Get druggable targets OG5_129446 All targets in OG5_129446
Giardia lamblia Kinase, NEK Get druggable targets OG5_129446 All targets in OG5_129446
Plasmodium berghei NIMA related kinase 1, putative Get druggable targets OG5_129446 All targets in OG5_129446
Plasmodium falciparum NIMA related kinase 1 Get druggable targets OG5_129446 All targets in OG5_129446
Theileria parva NIMA-related protein kinase, putative Get druggable targets OG5_129446 All targets in OG5_129446
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_129446 All targets in OG5_129446
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_129446 All targets in OG5_129446
Toxoplasma gondii NIMA-related protein kinase NIMA1 Get druggable targets OG5_129446 All targets in OG5_129446
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_129446 All targets in OG5_129446
Plasmodium knowlesi NIMA related kinase 1, putative Get druggable targets OG5_129446 All targets in OG5_129446
Giardia lamblia Kinase, NEK Get druggable targets OG5_129446 All targets in OG5_129446
Candida albicans likely protein kinase similar to S. cerevisiae KIN3 (YAR018C) Get druggable targets OG5_129446 All targets in OG5_129446
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Giardia lamblia Kinase, NEK NIMA-related kinase 2 388 aa 312 aa 25.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0024 0.0419 0.2076
Plasmodium vivax hypothetical protein, conserved 0.0024 0.0419 0.1225
Trichomonas vaginalis AGC family protein kinase 0.0124 0.3418 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0024 0.0419 0.2076
Echinococcus granulosus cGMP dependent protein kinase 1 0.0011 0.0017 0.0083
Echinococcus granulosus hyperpolarization activated cyclic 0.0015 0.0153 0.0758
Brugia malayi Cyclic-nucleotide gated cation channel 0.0015 0.0153 0.0758
Chlamydia trachomatis protoporphyrinogen oxidase 0.0024 0.0419 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0024 0.0419 0.1225
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.001 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0015 0.0153 0.0686
Echinococcus multilocularis expressed conserved protein 0.0011 0.0017 0.0083
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0015 0.0153 0.0758
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0015 0.0153 0.0686
Trypanosoma cruzi UDP-galactopyranose mutase 0.0024 0.0419 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0015 0.0153 0.0758
Loa Loa (eye worm) hypothetical protein 0.0067 0.1711 0.8478
Schistosoma mansoni amine oxidase 0.0024 0.0419 0.1877
Plasmodium falciparum cGMP-dependent protein kinase 0.0011 0.0017 0.0049
Treponema pallidum catabolite gene activator (Crp) 0.001 0 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0015 0.0153 0.0758
Echinococcus multilocularis voltage gated potassium channel 0.0023 0.0366 0.1816
Brugia malayi SWIRM domain containing protein 0.0024 0.0419 0.2076
Treponema pallidum cyclic nucleotide binding protein 0.001 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0073 0.1865 0.5455
Schistosoma mansoni voltage-gated potassium channel 0.0023 0.0366 0.1643
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0024 0.0419 0.2076
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0024 0.0419 0.0419
Plasmodium vivax hypothetical protein, conserved 0.0024 0.0419 0.1225
Leishmania major UDP-galactopyranose mutase 0.0024 0.0419 1
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.0011 0.0017 0.0049
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0024 0.0419 0.1225
Treponema pallidum catabolite gene activator 0.001 0 0.5
Giardia lamblia Kinase, NEK 0.0124 0.3418 1
Schistosoma mansoni serine/threonine protein kinase 0.0011 0.0017 0.0075
Mycobacterium ulcerans oxidoreductase 0.0024 0.0419 0.0419
Echinococcus granulosus cGMP dependent protein kinase 1 0.0011 0.0017 0.0083
Plasmodium vivax NIMA-related protein kinase (Pfnek-1), putative 0.0124 0.3418 1
Giardia lamblia Kinase, NEK 0.0124 0.3418 1
Leishmania major protein kinase, putative 0.0011 0.0017 0.0398
Giardia lamblia Kinase, NEK 0.0124 0.3418 1
Toxoplasma gondii NIMA-related protein kinase NIMA1 0.0124 0.3418 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0023 0.0366 0.1816
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0344 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0015 0.0153 0.0686
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0015 0.0153 0.0447
Loa Loa (eye worm) hypothetical protein 0.0024 0.0419 0.2076
Trichomonas vaginalis STE family protein kinase 0.0124 0.3418 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.032 0.9274 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0078 0.2018 1
Schistosoma mansoni voltage-gated potassium channel 0.0023 0.0366 0.1643
Loa Loa (eye worm) hypothetical protein 0.0024 0.0419 0.2076
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0024 0.0419 0.1877
Echinococcus granulosus hyperpolarization activated cyclic 0.0015 0.0153 0.0758
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0015 0.0153 0.0686
Mycobacterium tuberculosis Conserved hypothetical protein 0.0024 0.0419 0.0452
Trypanosoma brucei protein kinase A regulatory subunit 0.001 0 0.5
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0011 0.0017 0.0083
Echinococcus granulosus voltage gated potassium channel 0.0023 0.0366 0.1816
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0024 0.0419 0.1225
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0024 0.0419 1
Echinococcus granulosus cGMP dependent protein kinase 0.0011 0.0017 0.0083
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0023 0.0366 0.1816
Onchocerca volvulus 0.0024 0.0419 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0024 0.0419 0.1877
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0078 0.2018 1
Schistosoma mansoni voltage-gated potassium channel 0.0015 0.0153 0.0686
Loa Loa (eye worm) hypothetical protein 0.0024 0.0419 0.2076
Toxoplasma gondii histone lysine-specific demethylase 0.0024 0.0419 0.1225
Loa Loa (eye worm) AGC/PKG protein kinase 0.0011 0.0017 0.0083
Plasmodium falciparum NIMA related kinase 1 0.0124 0.3418 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0153 0.0758
Loa Loa (eye worm) hypothetical protein 0.0024 0.0419 0.2076
Echinococcus multilocularis hyperpolarization activated cyclic 0.0015 0.0153 0.0758
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0078 0.2018 1
Schistosoma mansoni amine oxidase 0.0024 0.0419 0.1877
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0023 0.0366 0.1816
Schistosoma mansoni serine/threonine protein kinase 0.0011 0.0017 0.0075
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0015 0.0153 0.0758
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.2231 1
Trypanosoma brucei cAMP binding protein, putative 0.001 0 0.5
Mycobacterium ulcerans dehydrogenase 0.0024 0.0419 0.0419
Brugia malayi amine oxidase, flavin-containing family protein 0.0024 0.0419 0.2076
Treponema pallidum cyclic nucleotide binding protein 0.001 0 0.5
Echinococcus multilocularis 0.0024 0.0419 0.2076
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0073 0.1865 0.5455
Plasmodium falciparum protoporphyrinogen oxidase 0.0024 0.0419 0.1225
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.001 0 0.5
Brugia malayi hypothetical protein 0.0024 0.0419 0.2076
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0078 0.2018 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0024 0.0419 0.1225
Trypanosoma cruzi UDP-galactopyranose mutase 0.0024 0.0419 1
Schistosoma mansoni 60S ribosomal protein L21 0.0012 0.006 0.0267
Trypanosoma brucei Flagellar Member 6 0.001 0 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0015 0.0153 0.0758
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0015 0.0153 0.0758
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0015 0.0153 0.0758
Loa Loa (eye worm) hypothetical protein 0.0023 0.0366 0.1816
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0015 0.0153 0.0758
Schistosoma mansoni serine/threonine protein kinase 0.0011 0.0017 0.0075
Trypanosoma brucei cAMP response protein 1, putative 0.001 0 0.5
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0011 0.0017 0.0083
Leishmania major protein kinase, putative 0.0011 0.0017 0.0398
Echinococcus multilocularis protoporphyrinogen oxidase 0.0024 0.0419 0.2076
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0015 0.0153 0.0447
Brugia malayi Egg laying defective protein 4 0.0011 0.0017 0.0083
Loa Loa (eye worm) hypothetical protein 0.0024 0.0419 0.2076
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.2231 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.006 0.0267
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0015 0.0153 0.0758
Mycobacterium ulcerans monoamine oxidase 0.0024 0.0419 0.0419
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0015 0.0153 0.0686
Echinococcus granulosus lysine specific histone demethylase 1A 0.0024 0.0419 0.2076
Mycobacterium tuberculosis Possible oxidoreductase 0.0024 0.0419 0.0452
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0024 0.0419 0.1225
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0015 0.0153 0.0758

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.68 uM Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method ChEMBL. 22404346

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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