Detailed information for compound 1723810

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.06 | Formula: C27H36ClN5O2
  • H donors: 2 H acceptors: 4 LogP: 4.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)[C@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@H](C)C[C@H]2O)CNC1CCCCC1
  • InChi: 1S/C27H36ClN5O2/c1-18-15-23(34)25-24(18)26(31-17-30-25)32-11-13-33(14-12-32)27(35)22(19-7-9-20(28)10-8-19)16-29-21-5-3-2-4-6-21/h7-10,17-18,21-23,29,34H,2-6,11-16H2,1H3/t18-,22-,23-/m1/s1
  • InChiKey: SBBKNPLQAOQYBE-SXSPYAJSSA-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 v-akt murine thymoma viral oncogene homolog 2 Starlite/ChEMBL References
Homo sapiens v-akt murine thymoma viral oncogene homolog 3 Starlite/ChEMBL References
Homo sapiens v-akt murine thymoma viral oncogene homolog 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium knowlesi RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase 2, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/AKT protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus calcium:calmodulin dependent protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium berghei rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium falciparum RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium vivax rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi p70 ribosomal S6 kinase beta Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K07390 monothiol glutaredoxin, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma congolense rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine threonine protein kinase nrc Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/RSK/P70 protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei gambiense rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K04456 RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis rac serine:threonine kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K08792 serum/glucocorticoid regulated kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi Protein kinase B Get druggable targets OG5_126635 All targets in OG5_126635

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
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0084 0.0727 0.8448
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0084 0.0727 0.1336
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.2539 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0185 0.2539 0.4667
Trypanosoma cruzi Protein kinase B 0.0089 0.0816 1
Trichomonas vaginalis AGC family protein kinase 0.0131 0.1573 0.6195
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0242 0.0953
Echinococcus multilocularis Glutaredoxin protein 5 0.0083 0.0702 0.129
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0185 0.2539 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0131 0.1573 0.2891
Echinococcus granulosus serine/threonine protein kinase 0.0089 0.0816 0.15
Echinococcus granulosus serine threonine protein kinase nrc 0.0084 0.0727 0.1336
Brugia malayi p70 ribosomal S6 kinase beta 0.0126 0.1484 0.2727
Trichomonas vaginalis AGC family protein kinase 0.0048 0.0089 0.0351
Trichomonas vaginalis AGC family protein kinase 0.0131 0.1573 0.6195
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0126 0.1484 0.2727
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.016 0.2087 0.3836
Echinococcus granulosus Glutaredoxin protein 5 0.0083 0.0702 0.129
Trichomonas vaginalis AGC family protein kinase 0.0131 0.1573 0.6195
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0346 0.5441 1
Onchocerca volvulus 0.0185 0.2539 1
Entamoeba histolytica protein kinase, putative 0.0131 0.1573 0.6195
Trypanosoma brucei rac serine-threonine kinase, putative 0.0131 0.1573 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0089 0.0816 0.3214
Entamoeba histolytica protein kinase, putative 0.0126 0.1484 0.5844
Trichomonas vaginalis AGC family protein kinase 0.0131 0.1573 0.6195
Loa Loa (eye worm) CAMK/PIM protein kinase 0.016 0.2087 0.3836
Echinococcus granulosus nervana 2 0.0083 0.0702 0.129
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0346 0.5441 1
Entamoeba histolytica protein kinase, putative 0.0131 0.1573 0.6195
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0242 0.0953
Echinococcus granulosus nervana 2 0.0083 0.0702 0.129
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0185 0.2539 1
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.016 0.2087 0.3836
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0185 0.2539 0.4667
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0084 0.0727 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0083 0.0702 0.129
Echinococcus multilocularis nervana 2 0.0083 0.0702 0.129
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.2539 1
Schistosoma mansoni serine/threonine protein kinase 0.016 0.2087 0.3836
Leishmania major hypothetical protein, conserved 0.0057 0.0242 0.5
Schistosoma mansoni serine/threonine-protein kinase 0.0089 0.0816 0.15
Loa Loa (eye worm) CAMK/PIM protein kinase 0.016 0.2087 0.3836
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.2539 1
Schistosoma mansoni serine/threonine-protein kinase 0.0089 0.0816 0.15
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0083 0.0702 0.129
Toxoplasma gondii AGC kinase 0.0126 0.1484 0.5
Trichomonas vaginalis AGC family protein kinase 0.0131 0.1573 0.6195
Trichomonas vaginalis AGC family protein kinase 0.0131 0.1573 0.6195
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.2539 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.2539 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0084 0.0727 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0089 0.0816 0.3214
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0557 0.9241 1
Trichomonas vaginalis AGC family protein kinase 0.0131 0.1573 0.6195
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0346 0.5441 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0084 0.0727 0.1336
Echinococcus multilocularis rac serine:threonine kinase 0.0089 0.0816 0.15
Brugia malayi Protein kinase domain containing protein 0.016 0.2087 0.3836
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0346 0.5441 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0346 0.5441 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0089 0.0816 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0185 0.2539 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.016 0.2087 0.3836
Brugia malayi Protein kinase domain containing protein 0.0131 0.1573 0.2891
Entamoeba histolytica protein kinase 2, putative 0.0084 0.0727 0.2863
Echinococcus multilocularis nervana 2 0.0083 0.0702 0.129
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.2539 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 nM Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt3 expressed in recombinant baculovirus system using fluorescence labeled Crosstide as substrate after 60 mins by fluorescence polarization assay in presence of ATP ChEMBL. 22934575
IC50 (binding) = 9 nM Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt1 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP ChEMBL. 22934575
IC50 (binding) = 18 nM Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tagged human Akt2 expressed in recombinant baculovirus system using fluorescence labeled substrate after 60 mins by fluorescence polarization assay in presence of ATP ChEMBL. 22934575
IC50 (binding) = 367 nM Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at Thr246 after 1.5 hrs ChEMBL. 22934575

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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