Detailed information for compound 1479441

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.562 | Formula: C26H25F3N4O3S
  • H donors: 1 H acceptors: 2 LogP: 5.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCC(CC1)Oc1ccc2c(c1)n(cn2)c1cc(c(s1)C(=O)N)OCc1ccccc1C(F)(F)F
  • InChi: 1S/C26H25F3N4O3S/c1-32-10-8-17(9-11-32)36-18-6-7-20-21(12-18)33(15-31-20)23-13-22(24(37-23)25(30)34)35-14-16-4-2-3-5-19(16)26(27,28)29/h2-7,12-13,15,17H,8-11,14H2,1H3,(H2,30,34)
  • InChiKey: FNHUNERGHGEZMB-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
Homo sapiens polo-like kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium falciparum NIMA related kinase 1 Get druggable targets OG5_129446 All targets in OG5_129446
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Neospora caninum MGC81305 protein, related Get druggable targets OG5_129446 All targets in OG5_129446
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_129446 All targets in OG5_129446
Giardia lamblia Kinase, NEK Get druggable targets OG5_129446 All targets in OG5_129446
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans likely protein kinase similar to S. cerevisiae KIN3 (YAR018C) 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
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Plasmodium knowlesi NIMA related kinase 1, putative Get druggable targets OG5_129446 All targets in OG5_129446
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Toxoplasma gondii NIMA-related protein kinase NIMA1 Get druggable targets OG5_129446 All targets in OG5_129446
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, NEK 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
Plasmodium yoelii NIMA-related protein kinase Get druggable targets OG5_129446 All targets in OG5_129446
Cryptosporidium hominis NEK2 protein Get druggable targets OG5_129446 All targets in OG5_129446
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_129446 All targets in OG5_129446
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Theileria parva NIMA-related protein kinase, putative Get druggable targets OG5_129446 All targets in OG5_129446
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
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
Schistosoma mansoni serine/threonine protein kinase 0.0115 0.0336 0.0336
Brugia malayi Carboxylesterase family protein 0.0292 0.1398 0.11
Loa Loa (eye worm) hypothetical protein 0.1729 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0292 0.1398 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0115 0.0336 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.1398 0.11
Loa Loa (eye worm) hypothetical protein 0.0292 0.1398 0.11
Toxoplasma gondii NIMA-related protein kinase NIMA1 0.0125 0.0397 0.5
Loa Loa (eye worm) hypothetical protein 0.0292 0.1398 0.11
Echinococcus granulosus acetylcholinesterase 0.1729 1 1
Onchocerca volvulus 0.0292 0.1398 1
Brugia malayi Carboxylesterase family protein 0.0292 0.1398 0.11
Echinococcus granulosus para nitrobenzyl esterase 0.0292 0.1398 0.11
Trichomonas vaginalis AGC family protein kinase 0.0125 0.0397 0.0576
Echinococcus multilocularis para nitrobenzyl esterase 0.0292 0.1398 0.11
Schistosoma mansoni gliotactin 0.0292 0.1398 0.1398
Loa Loa (eye worm) hypothetical protein 0.1729 1 1
Echinococcus multilocularis neuroligin 0.0292 0.1398 0.11
Echinococcus multilocularis acetylcholinesterase 0.1729 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1729 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0292 0.1398 0.1398
Plasmodium falciparum NIMA related kinase 1 0.0125 0.0397 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1729 1 1
Loa Loa (eye worm) carboxylesterase 0.0292 0.1398 0.11
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0292 0.1398 0.5
Schistosoma mansoni acetylcholinesterase 0.0292 0.1398 0.1398
Onchocerca volvulus 0.0292 0.1398 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.1398 0.11
Brugia malayi Carboxylesterase family protein 0.0292 0.1398 0.11
Trypanosoma cruzi polo-like protein kinase, putative 0.0115 0.0336 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0292 0.1398 0.1398
Loa Loa (eye worm) hypothetical protein 0.0292 0.1398 0.11
Schistosoma mansoni BC026374 protein (S09 family) 0.0292 0.1398 0.1398
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1729 1 1
Giardia lamblia Kinase, NEK 0.0125 0.0397 1
Loa Loa (eye worm) carboxylesterase 0.1729 1 1
Trypanosoma brucei polo-like protein kinase 0.0115 0.0336 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0292 0.1398 0.1398
Giardia lamblia Kinase, NEK 0.0125 0.0397 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.1398 0.11
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0292 0.1398 0.11
Onchocerca volvulus 0.0292 0.1398 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0115 0.0336 0.5
Trichomonas vaginalis STE family protein kinase 0.0125 0.0397 0.0576
Giardia lamblia Kinase, NEK 0.0125 0.0397 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0292 0.1398 0.11
Loa Loa (eye worm) carboxylesterase 0.0292 0.1398 0.11
Trichomonas vaginalis spcc417.12 protein, putative 0.0292 0.1398 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0292 0.1398 1
Brugia malayi Carboxylesterase family protein 0.0292 0.1398 0.11
Echinococcus granulosus acetylcholinesterase 0.1729 1 1
Onchocerca volvulus 0.0292 0.1398 1
Plasmodium vivax NIMA-related protein kinase (Pfnek-1), putative 0.0125 0.0397 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0292 0.1398 0.11
Echinococcus multilocularis acetylcholinesterase 0.1729 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0292 0.1398 0.5
Onchocerca volvulus 0.0292 0.1398 1
Brugia malayi Carboxylesterase family protein 0.1729 1 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0115 0.0336 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0292 0.1398 0.11
Loa Loa (eye worm) hypothetical protein 0.0292 0.1398 0.11
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0292 0.1398 0.1398
Brugia malayi hypothetical protein 0.0292 0.1398 0.11
Echinococcus granulosus carboxylesterase 5A 0.1729 1 1
Echinococcus granulosus neuroligin 0.0292 0.1398 0.11
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0292 0.1398 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 0.009 uM Inhibition of polo-like kinase 1 activity ChEMBL. 21366329
IC50 (binding) = 1.18 uM Inhibition of NEK2 ChEMBL. 21366329

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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