Detailed information for compound 1782195

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.911 | Formula: C26H22ClNO3
  • H donors: 1 H acceptors: 3 LogP: 6.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)/C(=C/1\c2ccccc2N(C1=O)Cc1cccc(c1)C(=O)O)/C(C)C
  • InChi: 1S/C26H22ClNO3/c1-16(2)23(18-10-12-20(27)13-11-18)24-21-8-3-4-9-22(21)28(25(24)29)15-17-6-5-7-19(14-17)26(30)31/h3-14,16H,15H2,1-2H3,(H,30,31)/b24-23+
  • InChiKey: JYNUCGGUAIPMJH-WCWDXBQESA-N  

Network

Hover on a compound node to display the structore

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, gamma 1 non-catalytic subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans glucose repression Get druggable targets OG5_128342 All targets in OG5_128342
Schistosoma japonicum ko:K07200 5'-AMP-activated protein kinase, regulatory gamma subunit, putative Get druggable targets OG5_128342 All targets in OG5_128342
Brugia malayi loechrig isoform VII Get druggable targets OG5_128342 All targets in OG5_128342
Loa Loa (eye worm) loechrig isoform VII Get druggable targets OG5_128342 All targets in OG5_128342
Schistosoma mansoni protein kinase subunit gamma 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
Giardia lamblia 5-AMP-activated protein kinase, gamma-1 subunit Get druggable targets OG5_128342 All targets in OG5_128342
Echinococcus granulosus 5' AMP activated protein kinase subunit gamma Get druggable targets OG5_128342 All targets in OG5_128342
Candida albicans release from glucose repression, invertase expression 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
Candida albicans corresponds to C-terminus of S. cerevisiae SNF4 and allelic CaP19.13191 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi CBS domain containing protein protein kinase, AMP-activated, gamma 1 non-catalytic subunit 340 aa 312 aa 23.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0319 0.2132 0.2132
Plasmodium falciparum M17 leucyl aminopeptidase 0.0181 0 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0319 0.2132 0.2132
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0319 0.2132 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0319 0.2132 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0319 0.2132 0.2132
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0319 0.2132 0.2132
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0207 0.0401 0.0401
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0319 0.2132 0.2132
Trypanosoma brucei Aminopeptidase M1, putative 0.0319 0.2132 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0319 0.2132 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0319 0.2132 0.2132
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0207 0.0401 0.1881
Loa Loa (eye worm) aminopeptidase N 0.0319 0.2132 0.22
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0181 0 0.5
Echinococcus granulosus aminopeptidase N 0.0829 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0319 0.2132 0.2132
Loa Loa (eye worm) hypothetical protein 0.0717 0.8269 1
Loa Loa (eye worm) hypothetical protein 0.051 0.5077 0.5943
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0319 0.2132 0.2132
Entamoeba histolytica aminopeptidase, putative 0.0319 0.2132 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0319 0.2132 0.2132
Mycobacterium ulcerans aminopeptidase N PepN 0.0319 0.2132 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0319 0.2132 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0622 0.6808 0.8143
Toxoplasma gondii leucyl aminopeptidase LAP 0.0181 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0319 0.2132 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0319 0.2132 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0319 0.2132 0.2132
Chlamydia trachomatis cytosol aminopeptidase 0.0181 0 0.5
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0181 0 0.5
Onchocerca volvulus 0.0829 1 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0319 0.2132 1
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0181 0 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0319 0.2132 1
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0181 0 0.5
Echinococcus multilocularis aminopeptidase N 0.0829 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0319 0.2132 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0319 0.2132 1
Trypanosoma cruzi aminopeptidase, putative 0.0319 0.2132 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 9.9 uM Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay ChEMBL. 24900695
Efficacy (binding) = 227 % Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) at 20 ug/mL after 2 hrs by scintillation proximity assay relative to AMP ChEMBL. 24900695

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.