Detailed information for compound 1429536

Basic information

Technical information
  • TDR Targets ID: 1429536
  • Name: ethyl 1-ethyl-6,7-dimethoxy-3-methyl-2-(4-met hylphenyl)isoquinolin-2-ium-4-carboxylate chl oride
  • MW: 429.936 | Formula: C24H28ClNO4
  • H donors: 0 H acceptors: 1 LogP: 6.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(C)[n+](c2ccc(cc2)C)c(c2c1cc(OC)c(c2)OC)CC.[Cl-]
  • InChi: 1S/C24H28NO4.ClH/c1-7-20-18-13-21(27-5)22(28-6)14-19(18)23(24(26)29-8-2)16(4)25(20)17-11-9-15(3)10-12-17;/h9-14H,7-8H2,1-6H3;1H/q+1;/p-1
  • InChiKey: DOVWWTSLXVXGDR-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 1-ethyl-6,7-dimethoxy-3-methyl-2-(p-tolyl)isoquinolin-2-ium-4-carboxylate chloride
  • 1-ethyl-6,7-dimethoxy-3-methyl-2-(p-tolyl)-4-isoquinolin-2-iumcarboxylic acid ethyl ester chloride
  • 1-ethyl-6,7-dimethoxy-3-methyl-2-(p-tolyl)isoquinolin-2-ium-4-carboxylic acid ethyl ester chloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 1 1
Mycobacterium tuberculosis Probable aminotransferase 0.0184 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1344 0.5371
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0026 0.0429 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0026 0.0429 0.3189
Loa Loa (eye worm) hypothetical protein 0.0041 0.1344 0.5371
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2501 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0429 0.5
Echinococcus granulosus Aminotransferase class III 0.0026 0.0429 1
Loa Loa (eye worm) hypothetical protein 0.006 0.2501 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2501 1
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0429 1
Echinococcus multilocularis Aminotransferase class III 0.0026 0.0429 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 1 1
Echinococcus granulosus ornithine aminotransferase 0.0026 0.0429 1
Plasmodium vivax ornithine aminotransferase, putative 0.0026 0.0429 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2501 1
Schistosoma mansoni hypothetical protein 0.0041 0.1344 1
Mycobacterium ulcerans hypothetical protein 0.0184 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0429 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0429 0.5
Plasmodium falciparum ornithine aminotransferase 0.0026 0.0429 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 1 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0026 0.0429 0.1713

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 4.21 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7375 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) 0.8275 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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