Detailed information for compound 1293709

Basic information

Technical information
  • TDR Targets ID: 1293709
  • Name: (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) t hiophene-2-carboxylate
  • MW: 358.408 | Formula: C19H18O5S
  • H donors: 0 H acceptors: 3 LogP: 3.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)c1cccs1
  • InChi: 1S/C19H18O5S/c1-3-4-6-13-9-12-10-16(20)19(2,17(21)14(12)11-23-13)24-18(22)15-7-5-8-25-15/h5,7-11H,3-4,6H2,1-2H3
  • InChiKey: ITAOWTIRVWJJKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3-butyl-7-methyl-6,8-dioxo-isochromen-7-yl) thiophene-2-carboxylate
  • 2-thiophenecarboxylic acid (3-butyl-7-methyl-6,8-dioxo-7-isochromenyl) ester
  • thiophene-2-carboxylic acid (3-butyl-6,8-diketo-7-methyl-isochromen-7-yl) ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Staphylococcus aureus (strain N315) Probable nicotinate-nucleotide adenylyltransferase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Babesia bovis cytidylyltransferase family protein Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 247 aa 20.6 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 210 aa 23.8 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 21.0 %
Entamoeba histolytica NMN adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 153 aa 24.2 %
Trypanosoma brucei variant surface glycoprotein (VSG, atypical), putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 171 aa 20.5 %
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 %
Plasmodium knowlesi cytoskeleton associated protein, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 170 aa 23.5 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 20.5 %
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Schistosoma mansoni ets-related 0.0013 0.0158 0.0158
Onchocerca volvulus 0.0035 0.0608 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0608 0.094
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.028 0.0207
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 0.6946 0.5
Echinococcus granulosus ETS transcription factor Elf 5 0.0013 0.0158 0.0084
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.028 0.0207
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 0.6946 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.1104 0.1897
Brugia malayi CXXC zinc finger family protein 0.0035 0.0608 0.0945
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0648 0.0578
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0059 0.5
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.0013 0.0158 0.0077
Schistosoma mansoni hypothetical protein 0.0013 0.0158 0.0158
Echinococcus multilocularis ETS transcription factor Elf 5 0.0013 0.0158 0.0084
Schistosoma mansoni hypothetical protein 0.0013 0.0158 0.0158
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0345 0.6946 0.5
Brugia malayi Fli-1 protein 0.0265 0.5328 1
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.0013 0.0158 0.0158
Treponema pallidum hypothetical protein 0.0345 0.6946 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0722 0.0722
Brugia malayi Ets-domain containing protein 0.0087 0.1687 0.3015
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.028 0.0316
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.1687 0.1624
Schistosoma mansoni ets-related 0.0265 0.5328 0.5328
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0013 0.0158 0.0077
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.1104 0.1897
Loa Loa (eye worm) fli-1 protein 0.0265 0.5328 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.028 0.0316
Brugia malayi Ets-domain containing protein 0.0087 0.1687 0.3015
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0059 0.5
Echinococcus multilocularis ETS transcription factor Elf 1 0.0013 0.0158 0.0084
Loa Loa (eye worm) hypothetical protein 0.0013 0.0158 0.0077
Schistosoma mansoni hypothetical protein 0.0019 0.028 0.028
Echinococcus granulosus cpg binding protein 0.0037 0.0648 0.0578
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Echinococcus granulosus ETS transcription factor Elf 2 0.0013 0.0158 0.0084
Schistosoma mansoni hypothetical protein 0.0019 0.028 0.028
Echinococcus multilocularis GPCR, family 2 0.0019 0.028 0.0207
Schistosoma mansoni ets 0.0013 0.0158 0.0158
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.1427 0.2514
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.1687 0.3011
Echinococcus granulosus ETS transcription factor Elf 1 0.0013 0.0158 0.0084
Loa Loa (eye worm) hypothetical protein 0.004 0.0722 0.116
Echinococcus multilocularis geminin 0.0205 0.4083 0.4039
Schistosoma mansoni hypothetical protein 0.0019 0.028 0.028
Schistosoma mansoni gabp alpha 0.0087 0.1687 0.1687
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.1104 0.1893
Brugia malayi DNA-binding protein D-ETS-3 0.0013 0.0158 0.0082
Echinococcus granulosus geminin 0.0205 0.4083 0.4039
Schistosoma mansoni hypothetical protein 0.0019 0.028 0.028
Echinococcus multilocularis ets variant gene 4 0.0013 0.0158 0.0084
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1242 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1403 0.1403
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0722 0.1165
Echinococcus granulosus ETS domain containing protein Elk 1 0.0013 0.0158 0.0084
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.028 0.0207
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.028 0.0207
Echinococcus multilocularis ETS transcription factor Elf 2 0.0013 0.0158 0.0084
Schistosoma mansoni elf1 0.0013 0.0158 0.0158
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Echinococcus granulosus GPCR family 2 0.0019 0.028 0.0207
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 0.6946 0.5
Loa Loa (eye worm) D-ets-2 protein 0.0013 0.0158 0.0077
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0074 0.0074
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 0.6946 0.5
Loa Loa (eye worm) ets-domain-containing protein 0.0013 0.0158 0.0077
Trichomonas vaginalis helicase, putative 0.0008 0.0059 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.028 0.0311
Echinococcus multilocularis protein C ets 2 0.0013 0.0158 0.0084
Brugia malayi transcription factor E74 isoform 0.0013 0.0158 0.0082
Echinococcus multilocularis ewsr:fli fusion protein type 0.0013 0.0158 0.0084
Schistosoma mansoni hypothetical protein 0.0205 0.4083 0.4083
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.1687 0.1624
Loa Loa (eye worm) hypothetical protein 0.0059 0.1104 0.1893
Echinococcus multilocularis ETS transcription factor Elf 2 0.0013 0.0158 0.0084
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Echinococcus granulosus ewsr:fli fusion protein type 0.0013 0.0158 0.0084
Loa Loa (eye worm) hypothetical protein 0.0013 0.0158 0.0077
Schistosoma mansoni cpg binding protein 0.0035 0.0608 0.0608
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0059 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.4083 0.4083
Echinococcus granulosus ETS transcription factor Elf 2 0.0013 0.0158 0.0084
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Echinococcus multilocularis ETS domain containing protein Elk 1 0.0013 0.0158 0.0084
Brugia malayi Ets-domain containing protein 0.0013 0.0158 0.0082
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0059 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.028 0.0311
Echinococcus granulosus protein C ets 2 0.0013 0.0158 0.0084

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 30.949 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
EC50 (binding) = 35.372 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
IC50 (functional) 10.9 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 34.4 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.2593 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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

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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