Detailed information for compound 1433379

Basic information

Technical information
  • TDR Targets ID: 1433379
  • Name: 2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl )methyl]-N-(pyridin-3-ylmethyl)benzenesulfona mide
  • MW: 453.486 | Formula: C23H20FN3O4S
  • H donors: 1 H acceptors: 5 LogP: 3.31 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(S(=O)(=O)c1ccccc1F)Cc1cccnc1
  • InChi: 1S/C23H20FN3O4S/c1-31-19-8-9-21-17(12-19)11-18(23(28)26-21)15-27(14-16-5-4-10-25-13-16)32(29,30)22-7-3-2-6-20(22)24/h2-13H,14-15H2,1H3,(H,26,28)
  • InChiKey: GFRLXBVQWZFFFP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-pyridylmethyl)benzenesulfonamide
  • 2-fluoro-N-[(2-keto-6-methoxy-1H-quinolin-3-yl)methyl]-N-(3-pyridylmethyl)benzenesulfonamide
  • Oprea1_016407
  • ASN 04195154
  • ZINC00918140
  • Oprea1_804181

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus heat shock factor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica heat shock transcription factor, putative Get druggable targets OG5_129203 All targets in OG5_129203
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae Heat Shock Factor HSF1 (YGL073W) RNA Pol II transcriptional activator Get druggable targets OG5_129203 All targets in OG5_129203
Candida albicans similar to S. cerevisiae Heat Shock Factor HSF1 (YGL073W) RNA Pol II transcriptional activator Get druggable targets OG5_129203 All targets in OG5_129203
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129203 All targets in OG5_129203
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Entamoeba histolytica heat shock transcription factor, putative Get druggable targets OG5_129203 All targets in OG5_129203
Brugia malayi HSF-type DNA-binding domain containing protein Get druggable targets OG5_129203 All targets in OG5_129203
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
Entamoeba histolytica heat shock transcription factor, putative Get druggable targets OG5_129203 All targets in OG5_129203
Onchocerca volvulus Heat shock factor protein 2 homolog Get druggable targets OG5_129203 All targets in OG5_129203
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 %
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 %
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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0092 0.2424
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.0381 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0068 0.0862
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.0381 0.5
Brugia malayi HSF-type DNA-binding domain containing protein 0.012 0.0381 0.0528
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0068 0.1792
Schistosoma mansoni hypothetical protein 0.0205 0.0793 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.4549 1
Trypanosoma brucei telomerase reverse transcriptase 0.0575 0.2586 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0068 0.0095
Loa Loa (eye worm) hypothetical protein 0.006 0.0092 0.2424
Entamoeba histolytica heat shock transcription factor, putative 0.012 0.0381 0.5
Brugia malayi Telomerase reverse transcriptase 0.1529 0.7214 1
Echinococcus multilocularis geminin 0.0205 0.0793 0.1617
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0092 0.0128
Loa Loa (eye worm) hypothetical protein 0.012 0.0381 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0575 0.2586 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0575 0.2586 0.5
Giardia lamblia Telomerase catalytic subunit 0.0575 0.2586 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0575 0.2586 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0793 1
Plasmodium falciparum telomerase reverse transcriptase 0.0575 0.2586 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0092 0.0128
Toxoplasma gondii RNA-directed DNA polymerase 0.0575 0.2586 0.5
Leishmania major telomerase reverse transcriptase, putative 0.0575 0.2586 0.5
Echinococcus granulosus geminin 0.0205 0.0793 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0068 0.0862
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0068 0.0862

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 51.756 uM PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118] ChEMBL. No reference
EC50 (functional) = 6.064 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) 0.5623 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) 3.1623 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) 4.4668 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) 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) 5.1714 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) 9.2 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) 10.4179 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) 18.526 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) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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) 56.2341 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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