Detailed information for compound 1986575

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.58 | Formula: C27H24F2N6O2S
  • H donors: 1 H acceptors: 4 LogP: 3.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCSc1cnc2c(n1)cc(cc2)C#CCNC(=O)c1cncn(c1=O)Cc1ccc(c(c1)F)F)C
  • InChi: 1S/C27H24F2N6O2S/c1-34(2)10-11-38-25-15-32-23-8-6-18(13-24(23)33-25)4-3-9-31-26(36)20-14-30-17-35(27(20)37)16-19-5-7-21(28)22(29)12-19/h5-8,12-15,17H,9-11,16H2,1-2H3,(H,31,36)
  • InChiKey: BYRJYORSUHLTSN-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni serine/threonine protein kinase 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
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
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
Entamoeba histolytica protein kinase, 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
Trichomonas vaginalis AGC family 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
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
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
Loa Loa (eye worm) AGC/PDK1 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
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.2118 0.2118
Brugia malayi Fibronectin type III domain containing protein 0.003 0.0518 0.0518
Toxoplasma gondii rhoptry neck protein RON1 0.0038 0.0952 0.0952
Schistosoma mansoni nephrin 0.0037 0.0937 0.0937
Echinococcus granulosus Immunoglobulin 0.003 0.0518 0.0518
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.007 0.2731 0.1966
Brugia malayi hypothetical protein 0.0038 0.0952 0.0952
Echinococcus granulosus C type lectin domian containing protein 0.0038 0.0952 0.0952
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.007 0.2731 0.2731
Loa Loa (eye worm) hypothetical protein 0.0038 0.0952 0.0952
Schistosoma mansoni c4b-binding protein beta chain 0.0038 0.0952 0.0952
Loa Loa (eye worm) hypothetical protein 0.003 0.0518 0.0518
Brugia malayi Sushi domain 0.0038 0.0952 0.0952
Echinococcus multilocularis thioredoxin glutathione reductase 0.0202 1 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.007 0.2731 0.2731
Schistosoma mansoni cell adhesion molecule 0.0039 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.0047 0.1472 0.1472
Echinococcus granulosus c4b binding protein beta chain 0.0038 0.0952 0.0952
Schistosoma mansoni vesicular amine transporter 0.003 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.0042 0.1184 0.1184
Brugia malayi Protein kinase domain containing protein 0.0059 0.2118 0.2118
Brugia malayi hypothetical protein 0.0038 0.0952 0.0952
Toxoplasma gondii rhoptry neck protein RON9 0.0038 0.0952 0.0952
Loa Loa (eye worm) hypothetical protein 0.003 0.0518 0.0518
Onchocerca volvulus 0.0038 0.0952 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.007 0.2731 0.5
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.007 0.2731 0.1966
Loa Loa (eye worm) hypothetical protein 0.0038 0.0952 0.0952
Mycobacterium ulcerans flavoprotein disulfide reductase 0.007 0.2731 0.5
Onchocerca volvulus 0.0038 0.0952 1
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0059 0.2118 0.2118
Echinococcus multilocularis neuroglian 0.0037 0.0937 0.0937
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.003 0.0518 0.0518
Brugia malayi hypothetical protein 0.0038 0.0952 0.0952
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.007 0.2731 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0202 1 1
Trichomonas vaginalis mercuric reductase, putative 0.007 0.2731 1
Plasmodium falciparum thioredoxin reductase 0.0202 1 1
Echinococcus multilocularis Immunoglobulin 0.003 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.0038 0.0952 0.0952
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0038 0.0952 0.0952
Brugia malayi hypothetical protein 0.0038 0.0952 0.0952
Plasmodium vivax glutathione reductase, putative 0.0202 1 1
Echinococcus granulosus roundabout 2 0.0047 0.1472 0.1472
Echinococcus granulosus defective proboscis extension response 0.003 0.0518 0.0518
Onchocerca volvulus 0.0038 0.0952 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.003 0.0518 0.0518
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.007 0.2731 0.1966
Treponema pallidum NADH oxidase 0.007 0.2731 0.5
Echinococcus multilocularis Immunoglobulin 0.003 0.0518 0.0518
Entamoeba histolytica protein kinase, putative 0.0059 0.2118 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0039 0.1053 0.1053
Toxoplasma gondii NADPH-glutathione reductase 0.007 0.2731 0.2731
Loa Loa (eye worm) hypothetical protein 0.0039 0.1053 0.1053
Brugia malayi hypothetical protein 0.0038 0.0952 0.0952
Onchocerca volvulus 0.0038 0.0952 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.007 0.2731 0.2731
Plasmodium falciparum glutathione reductase 0.007 0.2731 0.1966
Brugia malayi hypothetical protein 0.0038 0.0952 0.0952
Brugia malayi Immunoglobulin I-set domain containing protein 0.0039 0.1053 0.1053
Onchocerca volvulus 0.0038 0.0952 1
Plasmodium falciparum thioredoxin reductase 0.007 0.2731 0.1966
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.007 0.2731 0.5
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0051 0.1708 0.1708
Onchocerca volvulus 0.0038 0.0952 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0952 0.0952
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0059 0.2118 0.2118
Onchocerca volvulus 0.0038 0.0952 1
Onchocerca volvulus 0.0038 0.0952 1
Plasmodium vivax thioredoxin reductase, putative 0.0202 1 1
Loa Loa (eye worm) glutathione reductase 0.0202 1 1
Echinococcus multilocularis basement membrane specific heparan sulfate 0.003 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.003 0.0518 0.0518
Brugia malayi hypothetical protein 0.003 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.0058 0.2075 0.2075
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0051 0.1708 0.1708
Loa Loa (eye worm) hypothetical protein 0.0047 0.1472 0.1472
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0202 1 1
Plasmodium falciparum glutathione reductase 0.0202 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0518 0.0518
Trypanosoma brucei trypanothione reductase 0.0202 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0202 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.007 0.2731 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0952 0.0952
Loa Loa (eye worm) hypothetical protein 0.003 0.0518 0.0518
Giardia lamblia NADH oxidase lateral transfer candidate 0.007 0.2731 1
Trichomonas vaginalis glutathione reductase, putative 0.007 0.2731 1
Echinococcus granulosus neuroglian 0.0037 0.0937 0.0937
Brugia malayi pregnancy-associated plasma protein-A 0.0038 0.0952 0.0952
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.007 0.2731 0.2731
Schistosoma mansoni Neurotrimin precursor (hNT) 0.003 0.0518 0.0518
Toxoplasma gondii thioredoxin reductase 0.0202 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.007 0.2731 0.5
Brugia malayi Thioredoxin reductase 0.0202 1 1
Echinococcus granulosus twitchin 0.0038 0.0968 0.0968
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0039 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.003 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.0038 0.0952 0.0952
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0059 0.2118 0.2118
Onchocerca volvulus 0.0038 0.0952 1
Echinococcus multilocularis c4b binding protein beta chain 0.0038 0.0952 0.0952
Brugia malayi phosphoinositide-dependent protein kinase I 0.0059 0.2118 0.2118
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.007 0.2731 0.2731
Trypanosoma cruzi trypanothione reductase, putative 0.0202 1 1
Echinococcus multilocularis C type lectin domian containing protein 0.0038 0.0952 0.0952
Echinococcus multilocularis roundabout 2 0.0047 0.1472 0.1472
Brugia malayi GCC2 and GCC3 family protein 0.0058 0.2075 0.2075
Onchocerca volvulus 0.0038 0.0952 1
Brugia malayi hypothetical protein 0.0038 0.0952 0.0952
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.007 0.2731 0.1966
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0059 0.2118 0.2118
Leishmania major trypanothione reductase 0.0202 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0952 0.0952
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.007 0.2731 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17 nM BindingDB_Patents: Kinase Assay. The activity of the compounds according to the invention on the kinase PDK1 which inhibits the signal transduction pathway is determined in an in vitro kinase assay with recombinantly prepared protein. ChEMBL. No reference

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

No literature references available for this target.

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