Detailed information for compound 1476846

Basic information

Technical information
  • TDR Targets ID: 1476846
  • Name: 2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-en oic acid
  • MW: 309.339 | Formula: C17H11NO3S
  • H donors: 1 H acceptors: 4 LogP: 3.38 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)/C(=C\c1cscc1)/c1ccc2c(n1)cccc2
  • InChi: 1S/C17H11NO3S/c19-16(17(20)21)13(9-11-7-8-22-10-11)15-6-5-12-3-1-2-4-14(12)18-15/h1-10H,(H,20,21)/b13-9-
  • InChiKey: XEIOVMVRJOZNBF-LCYFTJDESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (Z)-2-oxo-3-quinolin-2-yl-4-thiophen-3-ylbut-3-enoic acid
  • 2-oxo-3-(2-quinolyl)-4-(3-thienyl)but-3-enoic acid
  • (Z)-2-oxo-3-(2-quinolyl)-4-(3-thienyl)but-3-enoic acid
  • 2-keto-3-(2-quinolyl)-4-(3-thienyl)but-3-enoic acid
  • (Z)-2-keto-3-(2-quinolyl)-4-(3-thienyl)but-3-enoic acid
  • (Z)-2-oxo-3-quinolin-2-yl-4-thiophen-3-yl-but-3-enoic acid
  • 2-oxo-3-quinolin-2-yl-4-thiophen-3-yl-but-3-enoic acid
  • T0517-9297

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei cytosolic malate dehydrogenase 0.0279 0.1694 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Plasmodium falciparum L-lactate dehydrogenase 0.0717 0.6889 1
Schistosoma mansoni malate dehydrogenase 0.0717 0.6889 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0279 0.1694 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0279 0.1694 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0717 0.6889 1
Loa Loa (eye worm) malate dehydrogenase 0.0279 0.1694 0.18
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0279 0.1694 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0279 0.1694 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0279 0.1694 0.5
Onchocerca volvulus 0.0182 0.0554 0.5
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0717 0.6889 0.6254
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0717 0.6889 0.5
Toxoplasma gondii lactate dehydrogenase LDH2 0.0717 0.6889 0.5
Echinococcus granulosus tumor protein p63 0.0408 0.3228 0.2953
Loa Loa (eye worm) malate dehydrogenase 0.0279 0.1694 0.18
Trypanosoma brucei malate dehydrogenase-related 0.0279 0.1694 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.3228 0.1847
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0279 0.1694 0.18
Leishmania major malate dehydrogenase, putative 0.0717 0.6889 1
Toxoplasma gondii lactate dehydrogenase LDH1 0.0717 0.6889 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0279 0.1694 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0717 0.6889 1
Echinococcus multilocularis lactate dehydrogenase a 0.0717 0.6889 0.6254
Plasmodium falciparum malate dehydrogenase 0.0717 0.6889 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0279 0.1694 0.18
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Brugia malayi lactate dehydrogenase. 0.0717 0.6889 1
Echinococcus multilocularis L lactate dehydrogenase 0.0438 0.3585 0.2277
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0279 0.1694 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0717 0.6889 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0279 0.1694 1
Schistosoma mansoni L-lactate dehydrogenase 0.0717 0.6889 1
Giardia lamblia Malate dehydrogenase 0.0279 0.1694 0.5
Mycobacterium ulcerans malate dehydrogenase 0.0279 0.1694 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0279 0.1694 0.5
Echinococcus granulosus lactate dehydrogenase protein 0.0717 0.6889 1
Chlamydia trachomatis malate dehydrogenase 0.0279 0.1694 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0717 0.6889 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0279 0.1694 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0717 0.6889 0.6254
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0279 0.1694 0.5
Toxoplasma gondii malate dehydrogenase MDH 0.0717 0.6889 0.5
Trypanosoma brucei glycosomal malate dehydrogenase 0.0279 0.1694 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0279 0.1694 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0717 0.6889 0.6254
Plasmodium vivax lactate dehydrogenase 0.0717 0.6889 1
Loa Loa (eye worm) hypothetical protein 0.0717 0.6889 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Plasmodium vivax malate dehydrogenase, putative 0.0717 0.6889 1
Echinococcus granulosus L lactate dehydrogenase 0.0438 0.3585 0.3641
Trichomonas vaginalis malate dehydrogenase, putative 0.0279 0.1694 1
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0279 0.1694 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0279 0.1694 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0717 0.6889 0.6254

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 27.87 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
EC50 (binding) = 49.037 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
IC50 (functional) 67.588 uM PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR).. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 3.2944 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) 5.0119 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 5.2213 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) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.575 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 14.575 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) 15.8489 uM PubChem BioAssay. qHTS of Nrf2 Activators. (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 (binding) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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