Detailed information for compound 1310032

Basic information

Technical information
  • TDR Targets ID: 1310032
  • Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2 -(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]py rimidin-2-yl)sulfanylacetamide
  • MW: 543.66 | Formula: C28H25N5O3S2
  • H donors: 1 H acceptors: 3 LogP: 5.28 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCn1c(SCC(=O)Nc2c(=O)n(n(c2C)C)c2ccccc2)nc2c(c1=O)c(cs2)c1ccccc1
  • InChi: 1S/C28H25N5O3S2/c1-4-15-32-26(35)23-21(19-11-7-5-8-12-19)16-37-25(23)30-28(32)38-17-22(34)29-24-18(2)31(3)33(27(24)36)20-13-9-6-10-14-20/h4-14,16H,1,15,17H2,2-3H3,(H,29,34)
  • InChiKey: HFEOCFXAZJELQI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-allyl-4-oxo-5-phenyl-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)acetamide
  • 2-[(3-allyl-4-oxo-5-phenyl-2-thieno[2,3-d]pyrimidinyl)thio]-N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)acetamide
  • 2-[(3-allyl-4-keto-5-phenyl-thieno[2,3-d]pyrimidin-2-yl)thio]-N-(3-keto-1,5-dimethyl-2-phenyl-pyrazol-4-yl)acetamide
  • N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enyl-thieno[2,3-d]pyrimidin-2-yl)sulfanyl-ethanamide
  • ZINC00632070
  • MLS000536142
  • SMR000155526
  • T0513-8256
  • AF-399/40634403

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 APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Mycobacterium ulcerans TetR family transcriptional regulator 0.5601 1 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0037 0.554
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0037 0.755
Mycobacterium ulcerans hypothetical protein 0.0043 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0041 0.0033 0.4919
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0049 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0049 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0049 1
Onchocerca volvulus 0.0043 0.0037 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0037 0.755
Brugia malayi beta-lactamase family protein 0.0043 0.0037 0.554
Toxoplasma gondii ABC1 family protein 0.0043 0.0037 0.755
Mycobacterium ulcerans lipase LipD 0.0043 0.0037 0.0037
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0049 0.7337
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0037 0.755
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0037 0.0037
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0049 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0049 1
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0049 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0037 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0037 0.755
Loa Loa (eye worm) hypothetical protein 0.0043 0.0037 0.554
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0037 0.0037
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0037 0.0037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0067 1
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0049 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0037 0.554
Mycobacterium tuberculosis Conserved protein 0.0043 0.0037 0.0037
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0033 0.4919
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0037 0.755
Loa Loa (eye worm) hypothetical protein 0.0043 0.0037 0.554
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0049 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0049 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0037 0.0037
Mycobacterium ulcerans beta-lactamase 0.0043 0.0037 0.0037
Brugia malayi beta-lactamase 0.0043 0.0037 0.554
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0037 0.755
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0049 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0037 0.0037
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0037 0.755
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0037 0.755
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0037 0.0037
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0037 0.755
Mycobacterium ulcerans transcriptional regulator 0.5601 1 1
Onchocerca volvulus 0.0043 0.0037 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0049 1
Onchocerca volvulus 0.0043 0.0037 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0457 0.0457
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0037 0.0037
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0043 0.0037 0.554
Loa Loa (eye worm) hypothetical protein 0.0043 0.0037 0.554
Loa Loa (eye worm) hypothetical protein 0.006 0.0067 1
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0049 1
Brugia malayi MAP kinase sur-1 0.005 0.0049 0.7337
Giardia lamblia Kinase, CMGC MAPK 0.005 0.0049 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0037 0.0037
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.5601 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0067 1
Brugia malayi beta-lactamase family protein 0.0043 0.0037 0.554
Mycobacterium ulcerans AcrR family transcriptional regulator 0.5601 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0037 0.755
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0037 0.554
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0037 0.554
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0037 0.755
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0037 0.755
Trypanosoma brucei protein kinase, putative 0.005 0.0049 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0067 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0049 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0037 0.554
Trichomonas vaginalis esterase, putative 0.0043 0.0037 0.755
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0049 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0049 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0049 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.0037 0.0037
Leishmania major hypothetical protein, conserved 0.0043 0.0037 0.755
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0049 1
Schistosoma mansoni hypothetical protein 0.0041 0.0033 0.6705
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0037 0.0037

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0447 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 23.1093 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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