Detailed information for compound 2150472

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.083 | Formula: C22H16ClN3O4
  • H donors: 2 H acceptors: 3 LogP: 4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 0
  • SMILES: COc1noc(c1)C(=C1C(=O)Nc2c1cc(c(c2)Cl)c1ccc2c(c1)ccn2C)O
  • InChi: InChI=1S/C22H16ClN3O4/c1-26-6-5-12-7-11(3-4-17(12)26)13-8-14-16(9-15(13)23)24-22(28)20(14)21(27)18-10-19(29-2)25-30-18/h3-10,27H,1-2H3,(H,24,28)
  • InChiKey: PWMNTTDPDBOAHL-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, beta 1 non-catalytic subunit References
Homo sapiens protein kinase, AMP-activated, alpha 2 catalytic subunit References
Homo sapiens protein kinase, AMP-activated, gamma 2 non-catalytic subunit References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi 5'-AMP-activated protein kinase catalytic subunit alpha, 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
Trypanosoma congolense SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Cryptosporidium parvum AMP-activated protein kinase beta chain (has isoamylase N-terminal domain) Get druggable targets OG5_127587 All targets in OG5_127587
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma mansoni protein kinase subunit beta Get druggable targets OG5_127587 All targets in OG5_127587
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127587 All targets in OG5_127587
Candida albicans glucose repression Get druggable targets OG5_128342 All targets in OG5_128342
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma Get druggable targets OG5_128342 All targets in OG5_128342
Trichomonas vaginalis CAMK family protein kinase 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
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 gambiense protein kinase, putative,SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Theileria parva hypothetical protein Get druggable targets OG5_127587 All targets in OG5_127587
Leishmania infantum protein kinase, putative,SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Loa Loa (eye worm) CAMK/CAMKL/AMPK 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
Trypanosoma brucei 5'-AMP-activated protein kinase catalytic subunit alpha, putative Get druggable targets OG5_126655 All targets in OG5_126655
Schistosoma japonicum ko:K07200 5'-AMP-activated protein kinase, regulatory gamma subunit, putative Get druggable targets OG5_128342 All targets in OG5_128342
Leishmania donovani SNF1-related protein kinases, 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
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127587 All targets in OG5_127587
Cryptosporidium hominis gal83 protein Get druggable targets OG5_127587 All targets in OG5_127587
Echinococcus granulosus AMPK beta subunit Get druggable targets OG5_127587 All targets in OG5_127587
Trypanosoma cruzi SNF1-related protein kinase regulatory subunit beta, putative Get druggable targets OG5_127587 All targets in OG5_127587
Leishmania braziliensis 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
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127587 All targets in OG5_127587
Brugia malayi putative serine/threonine kinase SADA gamma 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 japonicum MAP/microtubule affinity-regulating kinase 4, putative 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
Babesia bovis hypothetical protein Get druggable targets OG5_127587 All targets in OG5_127587
Schistosoma japonicum ko:K08796 BR serine/threonine kinase, 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
Babesia bovis protein kinase domain containing protein 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
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
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127587 All targets in OG5_127587
Loa Loa (eye worm) hypothetical protein 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
Onchocerca volvulus Alicorn homolog Get druggable targets OG5_127587 All targets in OG5_127587
Loa Loa (eye worm) loechrig isoform VII Get druggable targets OG5_128342 All targets in OG5_128342
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
Plasmodium knowlesi serine/threonine protein kinase KIN, putative Get druggable targets OG5_126655 All targets in OG5_126655
Toxoplasma gondii 5'-AMP-activated protein kinase subunit beta-1 family protein, putative Get druggable targets OG5_127587 All targets in OG5_127587
Plasmodium vivax serine/threonine protein kinase KIN, putative Get druggable targets OG5_126655 All targets in OG5_126655
Brugia malayi 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
Echinococcus granulosus 5' AMP activated protein kinase subunit gamma Get druggable targets OG5_128342 All targets in OG5_128342
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
Loa Loa (eye worm) 5'-AMP-activated protein kinase Get druggable targets OG5_127587 All targets in OG5_127587
Loa Loa (eye worm) CAMK/CAMKL/BRSK protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma Get druggable targets OG5_128342 All targets in OG5_128342
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_126655 All targets in OG5_126655
Giardia lamblia 5-AMP-activated protein kinase, beta-1 subunit Get druggable targets OG5_127587 All targets in OG5_127587
Schistosoma japonicum HD domain-containing protein 2 homolog, putative Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania major protein kinase, putative,SNF1-related protein kinases, putative Get druggable targets OG5_126655 All targets in OG5_126655
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127587 All targets in OG5_127587
Neospora caninum hypothetical protein Get druggable targets OG5_127587 All targets in OG5_127587
Candida albicans protein serine/threonine kinase 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
Trichomonas vaginalis CAMK family protein kinase 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
Giardia lamblia 5-AMP-activated protein kinase, gamma-1 subunit Get druggable targets OG5_128342 All targets in OG5_128342
Schistosoma japonicum expressed protein Get druggable targets OG5_127587 All targets in OG5_127587
Trypanosoma brucei gambiense 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 mansoni serine/threonine protein kinase 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
Trypanosoma cruzi SNF1-related protein kinases, 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
Schistosoma mansoni protein kinase subunit gamma Get druggable targets OG5_128342 All targets in OG5_128342
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Candida albicans bud neck kinase Get druggable targets OG5_126655 All targets in OG5_126655
Candida albicans release from glucose repression, invertase expression Get druggable targets OG5_128342 All targets in OG5_128342
Schistosoma japonicum 5'-AMP-activated protein kinase subunit gamma-2, putative Get druggable targets OG5_128342 All targets in OG5_128342
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein Get druggable targets OG5_127587 All targets in OG5_127587
Candida albicans glucose repression Get druggable targets OG5_127587 All targets in OG5_127587
Trypanosoma cruzi 5'-AMP-activated protein kinase subunit beta, putative Get druggable targets OG5_127587 All targets in OG5_127587
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126655 All targets in OG5_126655
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein Get druggable targets OG5_127587 All targets in OG5_127587
Candida albicans corresponds to C-terminus of S. cerevisiae SNF4 and allelic CaP19.13191 Get druggable targets OG5_128342 All targets in OG5_128342
Schistosoma japonicum ko:K07198 5'-AMP-activated protein kinase, catalytic alpha subunit, 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126655 All targets in OG5_126655
Candida albicans bud neck kinase Get druggable targets OG5_126655 All targets in OG5_126655
Candida albicans glucose repression Get druggable targets OG5_127587 All targets in OG5_127587
Leishmania major serine/threonine protein kinase, putative,protein kinase, putative 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
Leishmania donovani 5'-AMP-activated protein kinase subunit beta, putative Get druggable targets OG5_127587 All targets in OG5_127587
Echinococcus multilocularis serine:threonine kinase SAD 1 Get druggable targets OG5_126655 All targets in OG5_126655
Trypanosoma brucei 5'-AMP-activated protein kinase subunit beta Get druggable targets OG5_127587 All targets in OG5_127587
Brugia malayi loechrig isoform VII Get druggable targets OG5_128342 All targets in OG5_128342
Echinococcus multilocularis AMPK beta subunit Get druggable targets OG5_127587 All targets in OG5_127587
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
Giardia lamblia Kinase, CAMK CAMKL 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
Trichomonas vaginalis CAMK family protein kinase 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
Cryptosporidium parvum OSK4, putative 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
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
Toxoplasma gondii histone kinase SNF1, putative Get druggable targets OG5_126655 All targets in OG5_126655
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus 5' AMP activated protein kinase subunit beta 1 protein kinase, AMP-activated, beta 1 non-catalytic subunit 270 aa 236 aa 47.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Brugia malayi loechrig isoform VII 0.0136 0.9407 0.9407
Echinococcus multilocularis 5' AMP activated protein kinase catalytic 0.0143 1 1
Trypanosoma cruzi SNF1-related protein kinase regulatory subunit beta, putative 0.0068 0.3524 1
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma 0.0128 0.8678 0.8678
Toxoplasma gondii 5'-AMP-activated protein kinase subunit beta-1 family protein, putative 0.004 0.1106 1
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein 0.0068 0.3524 0.3524
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Echinococcus granulosus 5' AMP activated protein kinase subunit gamma 0.0136 0.9407 0.9407
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Loa Loa (eye worm) 5'-AMP-activated protein kinase 0.0068 0.3524 0.3524
Schistosoma mansoni protein kinase subunit beta 0.0068 0.3524 0.3524
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Schistosoma mansoni protein kinase subunit beta 0.0037 0.0791 0.0791
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0027 0 0.5
Echinococcus multilocularis AMPK beta subunit 0.0068 0.3524 0.3524
Trypanosoma cruzi 5'-AMP-activated protein kinase subunit beta, putative 0.0068 0.3524 1
Plasmodium falciparum serine/threonine protein kinase KIN 0.0027 0 0.5
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0027 0 0.5
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein 0.0068 0.3524 0.3524
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Loa Loa (eye worm) CAMK/CAMKL/AMPK protein kinase 0.0143 1 1
Echinococcus multilocularis 5' AMP activated protein kinase subunit beta 1 0.0037 0.0791 0.0791
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Echinococcus granulosus AMPK beta subunit 0.0068 0.3524 0.3524
Echinococcus granulosus 5' AMP activated protein kinase subunit beta 1 0.0037 0.0791 0.0791
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma 0.0136 0.9407 0.9407
Trichomonas vaginalis CAMK family protein kinase 0.0027 0 0.5
Onchocerca volvulus Alicorn homolog 0.006 0.2778 0.5
Echinococcus granulosus 5' AMP activated protein kinase catalytic 0.0143 1 1
Loa Loa (eye worm) loechrig isoform VII 0.0136 0.9407 0.9407
Giardia lamblia 5-AMP-activated protein kinase, beta-1 subunit 0.0068 0.3524 0.3747
Trypanosoma brucei 5'-AMP-activated protein kinase subunit beta 0.0068 0.3524 1
Giardia lamblia 5-AMP-activated protein kinase, gamma-1 subunit 0.0136 0.9407 1
Schistosoma mansoni protein kinase subunit gamma 0.0136 0.9407 0.9407
Leishmania major hypothetical protein, conserved 0.0068 0.3524 1
Schistosoma mansoni serine/threonine protein kinase 0.0143 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 114 % Activation of AMPK beta2 in mouse C2C12 myotubes assessed as increase in phospho-ACC1 level at 1 uM after 2 hrs by ELISA relative to control LITERATURE. 27727125
Activity (binding) = 132 % Activation of AMPK beta1 in human HepG2 cells assessed as increase in phospho-ACC1 level at 1 uM after 2 hrs by ELISA relative to control LITERATURE. 27727125
EC50 (binding) = 0.7 nM Activation of recombinant human His-tagged AMPK alpha2 (2 to 552 residues)/beta1 (2 to 270 residues)/gamma2 (2 to 569 residues) expressed in baculovirus infected sf21 cells preincubated for 30 mins followed by biotinylated ACC-CREBp peptide substrate addition measured after 45 mins by HTRF assay LITERATURE. 27727125
Emax (binding) = 256 % Activation of recombinant human His-tagged AMPK alpha2 (2 to 552 residues)/beta1 (2 to 270 residues)/gamma2 (2 to 569 residues) expressed in baculovirus infected sf21 cells preincubated for 30 mins followed by biotinylated ACC-CREBp peptide substrate addition measured after 45 mins by HTRF assay relative to AMP LITERATURE. 27727125

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.