Detailed information for compound 1990399

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 599.67 | Formula: C34H35F2N5O3
  • H donors: 2 H acceptors: 3 LogP: 5.11 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCN1CCC(CC1)Nc1cnc2c(c1)cc(cc2)C#CCNC(=O)c1cccn(c1=O)[C@H](c1ccc(c(c1)F)F)C
  • InChi: 1S/C34H35F2N5O3/c1-23(25-8-9-30(35)31(36)21-25)41-14-4-6-29(34(41)43)33(42)37-13-3-5-24-7-10-32-26(19-24)20-28(22-38-32)39-27-11-15-40(16-12-27)17-18-44-2/h4,6-10,14,19-23,27,39H,11-13,15-18H2,1-2H3,(H,37,42)/t23-/m0/s1
  • InChiKey: RHAFCGFSTKPORR-QHCPKHFHSA-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 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
Trichomonas vaginalis AGC family 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
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
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 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
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
Loa Loa (eye worm) AGC/PDK1 protein kinase 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
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
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.195 0.195
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0002 0.0002
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1191 0.1353
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0614 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0002 0.0002
Brugia malayi hypothetical protein 0.0026 0.0614 0.0697
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.2218 0.2518
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.195 0.195
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0002 0.0002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.195 0.195
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0059 0.2737 0.3108
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0059 0.2737 0.2737
Trichomonas vaginalis AGC family protein kinase 0.0059 0.2737 0.5
Onchocerca volvulus 0.0154 0.8806 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0614 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0002 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.195 0.195
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.195 0.195
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0002 0.0002
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0614 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0002 0.0002
Trichomonas vaginalis AGC family protein kinase 0.0059 0.2737 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0002 0.0002
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.2218 0.2518
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0614 1
Entamoeba histolytica protein kinase, putative 0.0059 0.2737 0.5
Schistosoma mansoni hypothetical protein 0.0172 1 1
Brugia malayi phosphoinositide-dependent protein kinase I 0.0059 0.2737 0.3108
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.2218 0.2518
Brugia malayi isocitrate dehydrogenase 0.0016 0.0002 0.0002
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0614 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.195 0.2214
Loa Loa (eye worm) hypothetical protein 0.0154 0.8806 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.195 0.195
Loa Loa (eye worm) hypothetical protein 0.0035 0.1191 0.1353
Brugia malayi hypothetical protein 0.0154 0.8806 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0051 0.2218 0.2518
Brugia malayi Protein kinase domain containing protein 0.0059 0.2737 0.3108
Trichomonas vaginalis AGC family protein kinase 0.0059 0.2737 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.1191 0.1191
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0002 0.0002
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.195 0.2214
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0614 1
Schistosoma mansoni hypothetical protein 0.0172 1 1
Echinococcus multilocularis geminin 0.0172 1 1
Brugia malayi hypothetical protein 0.0017 0.0032 0.0037
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0002 0.0002
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0614 1
Leishmania major hypothetical protein, conserved 0.0026 0.0614 1
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.2737 0.2737
Loa Loa (eye worm) hypothetical protein 0.0026 0.0614 0.0697
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0059 0.2737 0.2737
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0059 0.2737 0.3108
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.195 0.195

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 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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