Detailed information for compound 1338848

Basic information

Technical information
  • TDR Targets ID: 1338848
  • Name: 1-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoq uinolin-2-yl)ethanone
  • MW: 249.306 | Formula: C14H19NO3
  • H donors: 0 H acceptors: 1 LogP: 1.6 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)C
  • InChi: 1S/C14H19NO3/c1-9-12-8-14(18-4)13(17-3)7-11(12)5-6-15(9)10(2)16/h7-9H,5-6H2,1-4H3
  • InChiKey: GGONZGHKXHEOPW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000116152
  • Oprea1_362796
  • 1-(6,7-Dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
  • Oprea1_566399
  • BAS 01256285
  • MLS000525678

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major histone deacetylase, putative 0.1265 0.9738 1
Trypanosoma brucei histone deacetylase, putative 0.1265 0.9738 1
Plasmodium falciparum histone deacetylase, putative 0.1265 0.9738 1
Trypanosoma cruzi histone deacetylase, putative 0.1265 0.9738 1
Plasmodium falciparum histone deacetylase 2 0.1265 0.9738 1
Toxoplasma gondii histone deacetylase HDAC3 0.0733 0.5453 0.3141
Echinococcus multilocularis histone deacetylase 8 0.0489 0.349 0.349
Toxoplasma gondii histone deacetylase HDAC2 0.0733 0.5453 0.3141
Schistosoma mansoni histone deacetylase 4 5 0.1265 0.9738 0.9738
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0733 0.5453 0.5
Entamoeba histolytica histone deacetylase, putative 0.0733 0.5453 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.1265 0.9738 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.1854 0.1904
Loa Loa (eye worm) histone deacetylase 1 0.0733 0.5453 0.5599
Echinococcus multilocularis histone deacetylase 0.1265 0.9738 0.9738
Trypanosoma cruzi histone deacetylase, putative 0.1265 0.9738 1
Echinococcus granulosus histone deacetylase 3 0.0733 0.5453 0.5453
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.5453 0.5
Trypanosoma cruzi histone deacetylase, putative 0.1265 0.9738 1
Schistosoma mansoni hypothetical protein 0.0205 0.1203 0.1203
Loa Loa (eye worm) hypothetical protein 0.0489 0.349 0.3583
Plasmodium vivax histone deacetylase, putative 0.1265 0.9738 1
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.5453 0.5
Brugia malayi hypothetical protein 0.0286 0.1854 0.1904
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0733 0.5453 0.5
Echinococcus granulosus histone deacetylase 6 0.1265 0.9738 0.9738
Onchocerca volvulus Histone deacetylase 10 homolog 0.0489 0.349 1
Plasmodium vivax histone deacetylase 2, putative 0.1265 0.9738 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0733 0.5453 0.3141
Echinococcus multilocularis histone deacetylase 6 0.1297 1 1
Trypanosoma brucei histone deacetylase 4 0.1265 0.9738 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0733 0.5453 0.3141
Echinococcus granulosus geminin 0.0205 0.1203 0.1203
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.5453 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1854 0.1854
Echinococcus granulosus histone deacetylase 7 0.1265 0.9738 0.9738
Schistosoma mansoni hypothetical protein 0.0058 0.0024 0.0024
Brugia malayi histone deacetylase 1 (HD1) 0.0733 0.5453 0.5599
Trypanosoma brucei histone deacetylase 1 0.0733 0.5453 0.3141
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0024 0.0025
Echinococcus granulosus histone deacetylase 8 0.0489 0.349 0.349
Echinococcus multilocularis histone deacetylase 7 0.1265 0.9738 0.9738
Echinococcus granulosus histone deacetylase 6 0.1265 0.9738 0.9738
Loa Loa (eye worm) hypothetical protein 0.0733 0.5453 0.5599
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1854 0.1854
Brugia malayi Histone deacetylase 1 0.0733 0.5453 0.5599
Loa Loa (eye worm) histone deacetylase 11 0.0489 0.349 0.3583
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0733 0.5453 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.5453 0.5
Schistosoma mansoni histone deacetylase hda2 0.1297 1 1
Echinococcus granulosus histone deacetylase 0.1265 0.9738 0.9738
Echinococcus multilocularis geminin 0.0205 0.1203 0.1203
Brugia malayi Histone deacetylase family protein 0.1265 0.9738 1
Loa Loa (eye worm) hypothetical protein 0.0776 0.5804 0.596
Loa Loa (eye worm) histone deacetylase 0.1265 0.9738 1
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.5453 0.5
Schistosoma mansoni histone deacetylase 0.0733 0.5453 0.5453
Giardia lamblia Histone deacetylase 0.0733 0.5453 0.5
Echinococcus multilocularis histone deacetylase 3 0.0733 0.5453 0.5453
Brugia malayi Histone deacetylase family protein 0.1265 0.9738 1
Echinococcus multilocularis histone deacetylase 1 0.0733 0.5453 0.5453
Brugia malayi histone deacetylase 3 (HD3) 0.0733 0.5453 0.5599
Plasmodium vivax histone deacetylase 1, putative 0.0733 0.5453 0.3141
Schistosoma mansoni histone deacetylase hda2 0.0489 0.349 0.349
Trypanosoma brucei histone deacetylase 3 0.1265 0.9738 1
Trichomonas vaginalis histone deacetylase, putative 0.0733 0.5453 0.5
Toxoplasma gondii histone deacetylase HDAC1 0.1265 0.9738 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.7438 0.7438
Leishmania major histone deacetylase, putative 0.1265 0.9738 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0024 0.0024
Schistosoma mansoni histone deacetylase 4 5 0.1265 0.9738 0.9738
Schistosoma mansoni histone deacetylase 0.0733 0.5453 0.5453
Loa Loa (eye worm) hypothetical protein 0.0809 0.6066 0.6229
Loa Loa (eye worm) histone deacetylase 3 0.0733 0.5453 0.5599
Echinococcus granulosus histone deacetylase 1 0.0733 0.5453 0.5453
Schistosoma mansoni hypothetical protein 0.0205 0.1203 0.1203
Echinococcus multilocularis histone deacetylase 6 0.1265 0.9738 0.9738
Echinococcus multilocularis histone deacetylase 6 0.1265 0.9738 0.9738
Brugia malayi histone deacetylase 11 0.0489 0.349 0.3583
Schistosoma mansoni histone deacetylase 1 2 3 0.0489 0.349 0.349

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. 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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