Detailed information for compound 1483441

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 265.35 | Formula: C18H19NO
  • H donors: 1 H acceptors: 0 LogP: 3.24 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1ccc2c(c1)C1NCCC2C1
  • InChi: 1S/C18H19NO/c1-20-15-5-2-12(3-6-15)13-4-7-16-14-8-9-19-18(11-14)17(16)10-13/h2-7,10,14,18-19H,8-9,11H2,1H3
  • InChiKey: GZBXRKDEAZGMBQ-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria 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
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium leprae PROBABLE 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
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
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 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
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 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax glutathione reductase, putative 0.0057 0.0476 0.5
Echinococcus multilocularis geminin 0.0205 0.5623 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.3028 0.5784
Trichomonas vaginalis glutaminase, putative 0.033 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0584 0.0114
Mycobacterium ulcerans glutaminase 0.033 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.3535 0.6933
Schistosoma mansoni hypothetical protein 0.0205 0.5623 0.5623
Plasmodium falciparum thioredoxin reductase 0.0057 0.0476 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0584 0.0584
Leishmania major trypanothione reductase 0.0057 0.0476 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0584 0.0584
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.3028 0.5784
Schistosoma mansoni glutaminase 0.033 1 1
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.4888 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.4888 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0476 0.0847
Plasmodium falciparum glutathione reductase 0.0057 0.0476 0.5
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.4888 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0476 0.0847
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.3028 0.5784
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.3535 0.2726
Brugia malayi Thioredoxin reductase 0.0057 0.0476 0.0476
Loa Loa (eye worm) hypothetical protein 0.006 0.0584 0.0114
Trypanosoma brucei trypanothione reductase 0.0057 0.0476 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.5623 0.5623
Loa Loa (eye worm) glutaminase 0.033 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.3535 0.6933
Mycobacterium tuberculosis Probable reductase 0.013 0.3028 0.5784
Toxoplasma gondii thioredoxin reductase 0.0057 0.0476 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus geminin 0.0205 0.5623 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.0476 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.3535 0.6933
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.0476 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.3028 0.5784
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Brugia malayi glutathione reductase 0.0057 0.0476 0.0476
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.3028 0.5784

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 1.07 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) 3.6626 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) 7.0795 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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 Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) 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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