Detailed information for compound 1495375

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.246 | Formula: C13H10F3N5O2
  • H donors: 3 H acceptors: 5 LogP: 2.05 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.Nc1n[nH]c2c1ccc(c2)c1ccncn1
  • InChi: 1S/C11H9N5.C2HF3O2/c12-11-8-2-1-7(5-10(8)15-16-11)9-3-4-13-6-14-9;3-2(4,5)1(6)7/h1-6H,(H3,12,15,16);(H,6,7)
  • InChiKey: GAKPSXQMLOSMLK-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 3-phosphoinositide dependent protein kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_128785 All targets in OG5_128785
Loa Loa (eye worm) AGC/PDK1 protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Schistosoma japonicum ko:K06276 3-phosphoinositide dependent protein kinase-1, putative Get druggable targets OG5_128785 All targets in OG5_128785
Brugia malayi phosphoinositide-dependent protein kinase I Get druggable targets OG5_128785 All targets in OG5_128785
Loa Loa (eye worm) AGC/PDK1 protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_128785 All targets in OG5_128785
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Candida albicans similar to S. cerevisiae protein kinases PKH1 (YDR490C) and PKH2 (YOL100W) involved in MAPKKK cascade Get druggable targets OG5_128785 All targets in OG5_128785
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Candida albicans similar to S. cerevisiae protein kinases PKH1 (YDR490C) and PKH2 (YOL100W) involved in MAPKKK cascade Get druggable targets OG5_128785 All targets in OG5_128785
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 Get druggable targets OG5_128785 All targets in OG5_128785
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 Get druggable targets OG5_128785 All targets in OG5_128785
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_128785 All targets in OG5_128785
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128785 All targets in OG5_128785

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
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1154 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0695 0.0695
Loa Loa (eye worm) hypothetical protein 0.0023 0.1154 0.1684
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0273 0.0273
Schistosoma mansoni hypothetical protein 0.0016 0.0695 0.0998
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0273 0.0398
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0044 0.2667 0.3892
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0273 0.0273
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0055 0.3426 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0273 0.0398
Echinococcus multilocularis Niemann Pick C1 protein 0.0103 0.6853 0.6853
Schistosoma mansoni coup transcription factor 0.0011 0.0273 0.0392
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.1154 0.1684
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0059 0.3745 0.3745
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0273 0.0392
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0055 0.3426 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.2058 0.3004
Loa Loa (eye worm) hypothetical protein 0.0017 0.0741 0.1082
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0273 0.0398
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0273 0.0392
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0273 0.0392
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1154 0.1684
Schistosoma mansoni hypothetical protein 0.0043 0.2554 0.3665
Loa Loa (eye worm) hypothetical protein 0.0011 0.0273 0.0398
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2673 0.3837
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0273 0.0398
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.3426 0.9147
Brugia malayi Protein kinase domain containing protein 0.0059 0.3745 0.5465
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0741 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.1154 1
Trichomonas vaginalis AGC family protein kinase 0.0059 0.3745 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.2673 0.2673
Schistosoma mansoni patched 1 0.0044 0.2667 0.3828
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.1154 0.1684
Brugia malayi nuclear hormone receptor 0.0011 0.0273 0.0398
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 0.3426 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.1154 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 0.3426 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0741 0.6421
Loa Loa (eye worm) hypothetical protein 0.0016 0.0695 0.1014
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.2673 0.2673
Loa Loa (eye worm) hypothetical protein 0.0023 0.1154 0.1684
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1154 0.1684
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 0.3426 0.3426
Echinococcus granulosus GPCR family 2 0.0016 0.0695 0.0695
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0273 0.0273
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0273 0.0273
Trichomonas vaginalis AGC family protein kinase 0.0059 0.3745 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0273 0.0398
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.3233 0.4718
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0273 0.0273
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0273 0.0392
Schistosoma mansoni hypothetical protein 0.0043 0.2554 0.3665
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0273 0.0392
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0695 0.0695
Schistosoma mansoni hypothetical protein 0.0043 0.2554 0.3665
Brugia malayi Niemann-Pick C1 protein precursor 0.0103 0.6853 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0273 0.0273
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0273 0.0273
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0273 0.0398
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0105 0.6967 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0055 0.3426 0.3426
Onchocerca volvulus 0.0011 0.0273 0.2365
Onchocerca volvulus 0.0023 0.1154 1
Giardia lamblia Kinase, CMGC MAPK 0.0055 0.3426 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.1154 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 0.3426 0.4999
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0273 0.0273
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0273 0.0273
Loa Loa (eye worm) hypothetical protein 0.0017 0.0741 0.1082
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0055 0.3426 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0273 0.0398
Mycobacterium ulcerans hypothetical protein 0.0023 0.1154 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0273 0.2365
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0273 0.0273
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1154 0.3369
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.2673 0.39
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1154 0.3369
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0273 0.0392
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0273 0.0392
Entamoeba histolytica protein kinase, putative 0.0059 0.3745 0.5465
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0273 0.0398
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 0.3426 1
Echinococcus multilocularis protein patched 0.0044 0.2667 0.2667
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0273 0.0398
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0273 0.0398
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0273 0.2365
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.3426 0.4917
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.2667 0.7121
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0273 0.0398
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0273 0.0273
Echinococcus granulosus Niemann Pick C1 protein 0.0103 0.6853 0.6853
Brugia malayi phosphoinositide-dependent protein kinase I 0.0059 0.3745 0.5465
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0059 0.3745 0.5465
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0741 1
Echinococcus multilocularis protein dispatched 1 0.005 0.3112 0.3112
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0273 0.0398
Loa Loa (eye worm) hypothetical protein 0.0011 0.0273 0.0398
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.1154 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0273 0.0273
Echinococcus multilocularis mitogen activated protein kinase 0.0055 0.3426 0.3426
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0273 0.0398
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0695 0.0695
Loa Loa (eye worm) hypothetical protein 0.0011 0.0273 0.0398
Echinococcus multilocularis Niemann Pick C1 protein 0.0147 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.2667 0.3892
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0273 0.0273
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.1154 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0273 0.0398
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.3426 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0273 0.0398
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0273 0.0392
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1154 0.1684
Loa Loa (eye worm) hypothetical protein 0.0017 0.0741 0.1082
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0103 0.6853 1
Echinococcus multilocularis GPCR, family 2 0.0016 0.0695 0.0695
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2673 0.3837
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.3233 0.4718
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1154 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.6853 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0695 0.1014
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0273 0.0398
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.2673 0.39
Loa Loa (eye worm) hypothetical protein 0.0011 0.0273 0.0398
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0695 0.1014
Loa Loa (eye worm) hypothetical protein 0.0011 0.0273 0.0398
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0273 0.0398
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0273 0.0398
Schistosoma mansoni hypothetical protein 0.0016 0.0695 0.0998
Echinococcus multilocularis sterol regulatory element binding protein 0.0044 0.2667 0.2667
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0675 0.5844
Brugia malayi ecdysteroid receptor 0.0011 0.0273 0.0398
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0273 0.0392
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0273 0.0273
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2673 0.3837
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0675 0.5844
Brugia malayi nuclear receptor NHR-88 0.0011 0.0273 0.0398
Echinococcus granulosus sterol regulatory element binding protein 0.0044 0.2667 0.2667
Schistosoma mansoni hypothetical protein 0.0016 0.0695 0.0998
Brugia malayi MAP kinase sur-1 0.0055 0.3426 0.4999
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.1154 0.1684
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0273 0.0273
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.3426 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.1154 1
Echinococcus granulosus Protein patched homolog 1 0.0044 0.2667 0.2667
Trypanosoma brucei protein kinase, putative 0.0055 0.3426 1
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.3426 0.9147
Loa Loa (eye worm) hypothetical protein 0.0054 0.3375 0.4925
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0695 0.0695
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0741 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.3233 0.4718
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.1154 0.3369
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.1154 1
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.3745 0.5376
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0273 0.0398
Loa Loa (eye worm) hypothetical protein 0.0052 0.3233 0.4718
Brugia malayi CHE-14 protein 0.0044 0.2667 0.3892
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0273 0.0273
Schistosoma mansoni hypothetical protein 0.0043 0.2554 0.3665
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0059 0.3745 0.3745
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0273 0.0392
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0273 0.0398
Schistosoma mansoni hypothetical protein 0.0016 0.0695 0.0998
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0273 0.0398
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.2673 0.2673
Echinococcus granulosus expressed conserved protein 0.0097 0.6408 0.6408
Echinococcus granulosus mitogen activated protein kinase 0.0055 0.3426 0.3426
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.1154 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0273 0.0398
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0675 0.5844
Trichomonas vaginalis AGC family protein kinase 0.0059 0.3745 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0741 0.6421
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0273 0.0398
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.3426 0.9147
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0059 0.3745 0.5465
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.3426 0.9147
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0675 0.5844
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0273 0.0273
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0273 0.0398
Loa Loa (eye worm) hypothetical protein 0.0036 0.2058 0.3004
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.2673 0.2673
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0273 0.0398
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0695 0.1014
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.1154 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0741 0.1082
Schistosoma mansoni hypothetical protein 0.0036 0.2058 0.2955
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0273 0.0273
Loa Loa (eye worm) hypothetical protein 0.0023 0.1154 0.1684
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0273 0.0392
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0273 0.2365
Loa Loa (eye worm) hypothetical protein 0.0011 0.0273 0.0398
Echinococcus multilocularis expressed conserved protein 0.0097 0.6408 0.6408
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0273 0.0398
Brugia malayi steroid hormone receptor 0.0011 0.0273 0.0398
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0273 0.0392
Loa Loa (eye worm) hypothetical protein 0.0017 0.0741 0.1082

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.67 uM Inhibition of human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 4 hrs by Scintillation proximity assay ChEMBL. 24900229

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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