Detailed information for compound 1435595

Basic information

Technical information
  • TDR Targets ID: 1435595
  • Name: 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)th ieno[3,2-e]pyrimidin-4-one
  • MW: 394.444 | Formula: C21H18N2O4S
  • H donors: 0 H acceptors: 1 LogP: 4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1cnc2c(c1=O)c(cs2)c1ccc(c(c1)OC)OC
  • InChi: 1S/C21H18N2O4S/c1-25-15-7-5-14(6-8-15)23-12-22-20-19(21(23)24)16(11-28-20)13-4-9-17(26-2)18(10-13)27-3/h4-12H,1-3H3
  • InChiKey: CMFBVNRYYNSJTI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-thieno[3,2-e]pyrimidinone
  • ZINC00798346
  • MLS000765420
  • SMR000289525
  • Oprea1_661314
  • STK038586
  • 5-(3,4-Dimethoxy-phenyl)-3-(4-methoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
  • BAS 06106629

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0212 0.3525 1
Onchocerca volvulus 0.0212 0.3525 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0212 0.3525 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.012 0.1593 0.1593
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Echinococcus multilocularis voltage gated potassium channel subunit 0.0212 0.3525 1
Echinococcus granulosus hypothetical protein 0.0212 0.3525 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0212 0.3525 1
Echinococcus granulosus aldo keto reductase 0.0212 0.3525 1
Echinococcus multilocularis aldo keto reductase 0.0212 0.3525 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0212 0.3525 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Schistosoma mansoni aldo-keto reductase 0.0212 0.3525 0.3525
Trypanosoma cruzi aldo/keto reductase, putative 0.0212 0.3525 0.5
Schistosoma mansoni potassium channel beta 0.0212 0.3525 0.3525
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0212 0.3525 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0624 0.1769
Echinococcus multilocularis aldo keto reductase 0.0212 0.3525 1
Onchocerca volvulus 0.0212 0.3525 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0212 0.3525 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0212 0.3525 0.5
Entamoeba histolytica aldose reductase, putative 0.0212 0.3525 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0212 0.3525 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0212 0.3525 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.0212 0.3525 0.5
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0212 0.3525 1
Mycobacterium leprae Possible oxidoreductase 0.0212 0.3525 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Mycobacterium ulcerans oxidoreductase 0.0212 0.3525 1
Toxoplasma gondii MAPEG family protein 0.012 0.1593 0.334
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0126 0.1728 0.49
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0212 0.3525 0.5
Onchocerca volvulus 0.0212 0.3525 0.5
Plasmodium falciparum aldo-keto reductase, putative 0.0212 0.3525 0.5
Echinococcus granulosus geminin 0.0205 0.3364 0.9542
Trypanosoma cruzi aldo-keto reductase 0.0212 0.3525 0.5
Entamoeba histolytica aldose reductase, putative 0.0212 0.3525 1
Echinococcus multilocularis aldo keto reductase 0.0212 0.3525 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0212 0.3525 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Entamoeba histolytica alcohol dehydrogenase, putative 0.0212 0.3525 1
Brugia malayi NADH-dependent xylose reductase 0.0212 0.3525 1
Loa Loa (eye worm) oxidoreductase 0.0212 0.3525 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0212 0.3525 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0212 0.3525 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0212 0.3525 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0212 0.3525 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0212 0.3525 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Mycobacterium ulcerans hypothetical protein 0.0212 0.3525 1
Loa Loa (eye worm) oxidoreductase 0.0212 0.3525 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0212 0.3525 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0212 0.3525 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0212 0.3525 1
Toxoplasma gondii aldo-keto reductase 0.0212 0.3525 1
Echinococcus multilocularis microsomal glutathione S transferase 3 0.012 0.1593 0.4518
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0212 0.3525 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0624 0.1769
Echinococcus granulosus voltage gated potassium channel subunit 0.0212 0.3525 1
Loa Loa (eye worm) hypothetical protein 0.0212 0.3525 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0212 0.3525 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Echinococcus multilocularis geminin 0.0205 0.3364 0.9542
Echinococcus granulosus aldo keto reductase 0.0212 0.3525 1
Leishmania major aldo-keto reductase-like protein 0.0212 0.3525 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0212 0.3525 1
Entamoeba histolytica aldose reductase, putative 0.0212 0.3525 1
Schistosoma mansoni lipoxygenase 0.0126 0.1728 0.1728
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0624 0.0624
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Giardia lamblia Aldose reductase 0.0212 0.3525 0.5
Echinococcus multilocularis aldo keto reductase 0.0212 0.3525 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0212 0.3525 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Loa Loa (eye worm) oxidoreductase 0.0212 0.3525 0.5
Trypanosoma brucei prostaglandin f synthase 0.0212 0.3525 0.5
Echinococcus granulosus microsomal glutathione S transferase 3 0.012 0.1593 0.4518
Schistosoma mansoni lipoxygenase 0.0088 0.0935 0.0935
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0212 0.3525 1
Giardia lamblia Aldose reductase 0.0212 0.3525 0.5
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0212 0.3525 1
Schistosoma mansoni hypothetical protein 0.0205 0.3364 0.3364
Schistosoma mansoni aldo-keto reductase 0.0212 0.3525 0.3525
Toxoplasma gondii aldose reductase, putative 0.0212 0.3525 1
Loa Loa (eye worm) oxidoreductase 0.0212 0.3525 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0624 0.0624
Entamoeba histolytica alcohol dehydrogenase, putative 0.0212 0.3525 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Echinococcus granulosus aldo keto reductase 0.0212 0.3525 1
Loa Loa (eye worm) oxidoreductase 0.0212 0.3525 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0126 0.1728 0.49
Leishmania major prostaglandin f synthase, putative 0.0212 0.3525 1
Onchocerca volvulus 0.0212 0.3525 0.5
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0212 0.3525 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0212 0.3525 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0212 0.3525 0.5
Schistosoma mansoni pol-related 0.0212 0.3525 0.3525
Onchocerca volvulus 0.0212 0.3525 0.5
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0212 0.3525 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0212 0.3525 1
Mycobacterium tuberculosis Conserved protein 0.0212 0.3525 1
Plasmodium vivax aldehyde reductase, putative 0.0212 0.3525 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Onchocerca volvulus 0.0212 0.3525 0.5
Plasmodium falciparum aldehyde reductase, putative 0.0212 0.3525 0.5
Trypanosoma brucei aldo/keto reductase, putative 0.0212 0.3525 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3364 0.3364
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0212 0.3525 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0212 0.3525 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0212 0.3525 0.5
Onchocerca volvulus 0.0212 0.3525 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0212 0.3525 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5805 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) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 14.1254 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
Potency (functional) 16.3601 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) 18.526 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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