Detailed information for compound 1483005

Basic information

Technical information
  • TDR Targets ID: 1483005
  • Name: 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-o ctahydroisoquinolin-2-yl]-2-oxoethoxy]-6-chlo ro-4-methylchromen-2-one
  • MW: 405.872 | Formula: C21H24ClNO5
  • H donors: 1 H acceptors: 3 LogP: 2.93 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1cc2oc(=O)cc(c2cc1Cl)C
  • InChi: 1S/C21H24ClNO5/c1-13-8-20(25)28-17-10-18(16(22)9-15(13)17)27-12-19(24)23-7-6-21(26)5-3-2-4-14(21)11-23/h8-10,14,26H,2-7,11-12H2,1H3/t14-,21-/m0/s1
  • InChiKey: BTQSOPJJNTXHCY-QKKBWIMNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxo-ethoxy]-6-chloro-4-methyl-chromen-2-one
  • 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-6-chloro-4-methyl-2-chromenone
  • 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-keto-ethoxy]-6-chloro-4-methyl-coumarin
  • ZINC04073190
  • STOCK1N-47673

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus smad 0.001 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0852 0.1286 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.656 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0852 0.1286 0.5
Schistosoma mansoni smad1 5 8 and 0.001 0 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.656 1 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0 0.5
Echinococcus multilocularis Smad4 0.001 0 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.656 1 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.0205 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.656 1 0.5
Echinococcus multilocularis smad 0.001 0 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.656 1 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0205 1
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0852 0.1286 0.5
Schistosoma mansoni smad1 5 8 and 0.001 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0205 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.656 1 0.5
Schistosoma mansoni smad 0.001 0 0.5
Schistosoma mansoni smad1 5 8 and 0.001 0 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0852 0.1286 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0852 0.1286 0.5
Schistosoma mansoni Smad4 0.001 0 0.5
Echinococcus granulosus Smad4 0.001 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.656 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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