Detailed information for compound 1446604

Basic information

Technical information
  • TDR Targets ID: 1446604
  • Name: 2-(2-hydroxyethylamino)-3-phenyl-5,6,7,8-tetr ahydro-[1]benzothiolo[3,2-e]pyrimidin-4-one
  • MW: 341.427 | Formula: C18H19N3O2S
  • H donors: 2 H acceptors: 2 LogP: 2.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3
  • InChi: 1S/C18H19N3O2S/c22-11-10-19-18-20-16-15(13-8-4-5-9-14(13)24-16)17(23)21(18)12-6-2-1-3-7-12/h1-3,6-7,22H,4-5,8-11H2,(H,19,20)
  • InChiKey: VDRKZMPFVNMHKK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-hydroxyethylamino)-3-phenyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-one
  • Oprea1_559930
  • BAS 01836024
  • ZINC02736221
  • ST5255296

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Trypanosoma cruzi Aminopeptidase M1, putative 0.0063 0.0393 1
Echinococcus multilocularis mitogen activated protein kinase 0.0037 0.0174 0.013
Onchocerca volvulus 0.0063 0.0393 0.039
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1433 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0063 0.0393 0.1742
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0226 0.0183
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0063 0.0393 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0134 0.0999 0.0959
Trichomonas vaginalis glucosylceramidase, putative 0.0121 0.089 0.5688
Schistosoma mansoni aldehyde dehydrogenase 0.0134 0.0999 0.0959
Entamoeba histolytica hypothetical protein 0.0043 0.0226 0.5758
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Trichomonas vaginalis glucosylceramidase, putative 0.0121 0.089 0.5688
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0226 0.0183
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Trypanosoma brucei Aminopeptidase M1, putative 0.0063 0.0393 1
Giardia lamblia Kinase, CMGC MAPK 0.0037 0.0174 0.5
Echinococcus multilocularis geminin 0.0241 0.1916 0.188
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0063 0.0393 0.3936
Mycobacterium ulcerans aldehyde dehydrogenase 0.0134 0.0999 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0017 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0134 0.0999 1
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1433 1
Trichomonas vaginalis glucosylceramidase, putative 0.0121 0.089 0.5688
Loa Loa (eye worm) hypothetical protein 0.0063 0.0393 0.0351
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1433 1
Trichomonas vaginalis glucosylceramidase, putative 0.0127 0.0946 0.6131
Loa Loa (eye worm) TATA binding protein associated factor 0.0063 0.0393 0.0351
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0063 0.0393 0.3936
Entamoeba histolytica hypothetical protein 0.0043 0.0226 0.5758
Loa Loa (eye worm) pigment dispersing factor receptor c 0.007 0.0455 0.0412
Onchocerca volvulus 0.0063 0.0393 0.039
Mycobacterium ulcerans aminopeptidase N PepN 0.0063 0.0393 0.3936
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0063 0.0393 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0393 0.0351
Loa Loa (eye worm) hypothetical protein 0.0063 0.0393 0.0351
Brugia malayi Calcitonin receptor-like protein seb-1 0.007 0.0455 0.0918
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0134 0.0999 0.0959
Echinococcus granulosus mitogen activated protein kinase 0.0037 0.0174 0.013
Entamoeba histolytica aminopeptidase, putative 0.0063 0.0393 1
Trypanosoma brucei protein kinase, putative 0.0037 0.0174 0.442
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0063 0.0393 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.007 0.0455 0.0918
Onchocerca volvulus Glucosylceramidase homolog 0.0121 0.089 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0061 0.0373 0.0735
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0037 0.0174 0.442
Echinococcus multilocularis mitogen activated protein kinase 3 0.0037 0.0174 0.013
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0063 0.0393 0.3936
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0063 0.0393 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0061 0.0373 0.033
Brugia malayi TATA binding protein associated factor 0.0063 0.0393 0.078
Brugia malayi Peptidase family M1 containing protein 0.0063 0.0393 0.078
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0037 0.0174 0.013
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0226 0.0183
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0063 0.0393 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0063 0.0393 0.0351
Brugia malayi hypothetical protein 0.0544 0.4519 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0265 0.0222
Mycobacterium leprae conserved hypothetical protein 0.0017 0 0.5
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0063 0.0393 0.3936
Loa Loa (eye worm) hypothetical protein 0.007 0.0455 0.0412
Mycobacterium ulcerans aldehyde dehydrogenase 0.0134 0.0999 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0134 0.0999 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0184 0.1433 0.3104
Trichomonas vaginalis glucosylceramidase, putative 0.0121 0.089 0.5688
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1433 1
Schistosoma mansoni hypothetical protein 0.0043 0.0226 0.0183
Brugia malayi latrophilin 2 splice variant baaae 0.0048 0.0265 0.0493
Trypanosoma brucei Aminopeptidase M1, putative 0.0063 0.0393 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0063 0.0393 0.0351
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0063 0.0393 1
Schistosoma mansoni hypothetical protein 0.0048 0.0265 0.0222
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0063 0.0393 1
Toxoplasma gondii aminopeptidase N, putative 0.0063 0.0393 0.3936
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0134 0.0999 1
Schistosoma mansoni aminopeptidase A (M01 family) 0.0063 0.0393 0.0351
Loa Loa (eye worm) peptidase family M1 containing protein 0.0063 0.0393 0.0351
Brugia malayi hypothetical protein 0.0043 0.0226 0.0407
Loa Loa (eye worm) aminopeptidase N 0.0063 0.0393 0.0351
Brugia malayi Peptidase family M1 containing protein 0.0063 0.0393 0.078
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Mycobacterium ulcerans aminopeptidase N PepN 0.0063 0.0393 0.3936
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1152 0.9727 0.9725
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1433 1
Echinococcus granulosus aminopeptidase N 0.0063 0.0393 0.0351
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0063 0.0393 0.0351
Loa Loa (eye worm) leukotriene A4 hydrolase 0.1184 1 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0061 0.0373 0.033
Trypanosoma brucei aminopeptidase, putative 0.0063 0.0393 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0061 0.0373 0.033
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0184 0.1433 0.1395
Brugia malayi hypothetical protein 0.0063 0.0393 0.078
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.1184 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0037 0.0174 0.1739
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Trichomonas vaginalis glucosylceramidase, putative 0.0121 0.089 0.5688
Echinococcus granulosus mitogen activated protein kinase 3 0.0037 0.0174 0.013
Trichomonas vaginalis glucosylceramidase, putative 0.0184 0.1433 1
Schistosoma mansoni hypothetical protein 0.0241 0.1916 0.188
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0037 0.0174 0.1739
Loa Loa (eye worm) hypothetical protein 0.0061 0.0373 0.033
Schistosoma mansoni serine/threonine protein kinase 0.0037 0.0174 0.013
Echinococcus granulosus geminin 0.0241 0.1916 0.188
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0063 0.0393 0.0351
Toxoplasma gondii aminopeptidase N protein 0.0063 0.0393 0.3936
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0017 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0121 0.089 0.5688
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0063 0.0393 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Trichomonas vaginalis glucosylceramidase, putative 0.0127 0.0946 0.6131
Toxoplasma gondii aminopeptidase n, putative 0.0063 0.0393 0.3936
Entamoeba histolytica hypothetical protein 0.0043 0.0226 0.5758
Brugia malayi MAP kinase sur-1 0.0037 0.0174 0.029
Onchocerca volvulus 0.0063 0.0393 0.039
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0037 0.0174 0.1739
Brugia malayi Peptidase family M1 containing protein 0.0063 0.0393 0.078
Schistosoma mansoni aldehyde dehydrogenase 0.0134 0.0999 0.0959
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0063 0.0393 0.1742
Trypanosoma cruzi aminopeptidase, putative 0.0063 0.0393 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0063 0.0393 0.1742
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Brugia malayi hypothetical protein 0.0063 0.0393 0.078
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0063 0.0393 1
Trichomonas vaginalis glucosylceramidase, putative 0.0121 0.089 0.5688
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0063 0.0393 0.0351
Schistosoma mansoni hypothetical protein 0.0241 0.1916 0.188
Entamoeba histolytica hypothetical protein 0.0043 0.0226 0.5758
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0063 0.0393 1
Echinococcus multilocularis aminopeptidase N 0.0063 0.0393 0.0351
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0017 0 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.1184 1 1
Trypanosoma cruzi aminopeptidase, putative 0.0063 0.0393 1
Toxoplasma gondii aldehyde dehydrogenase 0.0134 0.0999 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.6511 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) 5.0119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3183 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) 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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