Detailed information for compound 2141735

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 610.268 | Formula: C32H34F4N6O2
  • H donors: 1 H acceptors: 3 LogP: 4.88 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cn1)CN1CCC(CC1)c1ccc2c(c1)nc([nH]2)C(=O)N1CCN(CC1)Cc1ccc(cc1F)C(F)(F)F
  • InChi: InChI=1S/C32H34F4N6O2/c1-44-29-7-2-21(18-37-29)19-40-10-8-22(9-11-40)23-4-6-27-28(16-23)39-30(38-27)31(43)42-14-12-41(13-15-42)20-24-3-5-25(17-26(24)33)32(34,35)36/h2-7,16-18,22H,8-15,19-20H2,1H3,(H,38,39)
  • InChiKey: YSDOFGBITHORQK-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 protein kinase, AMP-activated, alpha 2 catalytic subunit No references
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Neospora caninum hypothetical protein Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative Get druggable targets OG5_127444 All targets in OG5_127444
Candida albicans bud neck kinase Get druggable targets OG5_126655 All targets in OG5_126655
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) CAMK/CAMKL/AMPK protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania mexicana phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania mexicana protein kinase, putative Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma japonicum ko:K08796 BR serine/threonine kinase, putative Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania braziliensis serine/threonine protein kinase, putative,protein kinase, putative Get druggable targets OG5_126655 All targets in OG5_126655
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative Get druggable targets OG5_127444 All targets in OG5_127444
Candida albicans bud neck kinase Get druggable targets OG5_126655 All targets in OG5_126655
Echinococcus granulosus serine:threonine kinase SAD 1 Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Loa Loa (eye worm) CAMK/CAMKL/BRSK protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania infantum phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Giardia lamblia Kinase, CAMK CAMKL Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma brucei gambiense protein kinase, putative,SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Trypanosoma cruzi 5'-AMP-activated protein kinase catalytic subunit alpha, putative Get druggable targets OG5_126655 All targets in OG5_126655
Cryptosporidium parvum OSK4, putative Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania infantum protein kinase, putative,SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania donovani phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania major serine/threonine protein kinase, putative,protein kinase, putative Get druggable targets OG5_126655 All targets in OG5_126655
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126655 All targets in OG5_126655
Trypanosoma cruzi SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Brugia malayi putative serine/threonine kinase SADA gamma Get druggable targets OG5_126655 All targets in OG5_126655
Trypanosoma brucei 5'-AMP-activated protein kinase catalytic subunit alpha, putative Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania mexicana serine/threonine protein kinase, putative,protein kinase, putative Get druggable targets OG5_126655 All targets in OG5_126655
Toxoplasma gondii histone kinase SNF1, putative Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania donovani 5'-AMP-activated protein kinase catalytic subunit alpha, putative Get druggable targets OG5_126655 All targets in OG5_126655
Trypanosoma brucei SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania major protein kinase, putative,SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma brucei gambiense serine/threonine protein kinase, putative,protein kinase, putative Get druggable targets OG5_126655 All targets in OG5_126655
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma japonicum ko:K00922 phosphatidylinositol-4,5-bisphosphate 3-kinase [EC2.7.1.153], putative Get druggable targets OG5_127444 All targets in OG5_127444
Candida albicans protein serine/threonine kinase Get druggable targets OG5_126655 All targets in OG5_126655
Brugia malayi hypothetical protein Get druggable targets OG5_126655 All targets in OG5_126655
Brugia malayi EST embl|AI107989|AI107989 comes from the 3' UTR, putative Get druggable targets OG5_126655 All targets in OG5_126655
Theileria parva 5'-AMP-activated protein kinase, putative Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Plasmodium vivax serine/threonine protein kinase KIN, putative Get druggable targets OG5_126655 All targets in OG5_126655
Echinococcus granulosus 5' AMP activated protein kinase catalytic Get druggable targets OG5_126655 All targets in OG5_126655
Candida albicans similar to S. cerevisiae HSL1 (YKL101W) serine/threonine-protein kinase involved in cell cycle control Get druggable targets OG5_126655 All targets in OG5_126655
Echinococcus multilocularis serine:threonine kinase SAD 1 Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania donovani SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Echinococcus multilocularis 5' AMP activated protein kinase catalytic Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma japonicum HD domain-containing protein 2 homolog, putative Get druggable targets OG5_126655 All targets in OG5_126655
Giardia lamblia Kinase, CAMK CAMKL Get druggable targets OG5_126655 All targets in OG5_126655
Candida albicans similar to S. cerevisiae HSL1 (YKL101W) serine/threonine-protein kinase involved in cell cycle control Get druggable targets OG5_126655 All targets in OG5_126655
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum ko:K07198 5'-AMP-activated protein kinase, catalytic alpha subunit, putative Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania infantum serine/threonine protein kinase, putative,protein kinase, putative Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma japonicum MAP/microtubule affinity-regulating kinase 4, putative Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Plasmodium falciparum serine/threonine protein kinase KIN Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Trypanosoma congolense SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Plasmodium knowlesi serine/threonine protein kinase KIN, putative Get druggable targets OG5_126655 All targets in OG5_126655
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Candida albicans protein serine/threonine kinase Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania braziliensis protein kinase, putative,SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica phosphatidylinositol 3-kinase, putative phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha 1068 aa 927 aa 29.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.4652 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.4652 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.2513 0.2499
Loa Loa (eye worm) hypothetical protein 0.0042 0.0719 0.0346
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.3412 0.6931
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.3928 0.6231
Echinococcus granulosus 5' AMP activated protein kinase catalytic 0.0143 0.5934 0.457
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.1273 0.1637
Loa Loa (eye worm) CAMK/CAMKL/AMPK protein kinase 0.0143 0.5934 0.6607
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.876 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0057 0.151 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.275 0.5294
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.004 0.0611 0.0426
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.2513 0.3572
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.4652 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0222 1 1
Brugia malayi EST embl|AI107989|AI107989 comes from the 3' UTR, putative 0.0143 0.5934 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0222 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.275 0.5294
Schistosoma mansoni serine/threonine protein kinase 0.0143 0.5934 0.567
Echinococcus multilocularis 5' AMP activated protein kinase catalytic 0.0143 0.5934 0.457
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.4472 0.9555
Entamoeba histolytica hypothetical protein 0.0094 0.3412 0.6931
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.4652 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.004 0.0611 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.4652 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.4652 0.7591
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.4652 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 13 nM Activation Assay BINDINGDB. No reference
IC50 (binding) = 8.1 nM Cell Proliferation Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 59 nM Inhibitory Assay BINDINGDB. 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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