Detailed information for compound 1333996

Basic information

Technical information
  • TDR Targets ID: 1333996
  • Name: SMR000376225
  • MW: 298.36 | Formula: C16H14N2O2S
  • H donors: 1 H acceptors: 2 LogP: 2.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccs1)COc1cccc2c1nccc2
  • InChi: 1S/C16H14N2O2S/c19-15(18-10-13-6-3-9-21-13)11-20-14-7-1-4-12-5-2-8-17-16(12)14/h1-9H,10-11H2,(H,18,19)
  • InChiKey: MFFXWQPBYWIXGB-UHFFFAOYSA-N  

Network

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Synonyms

  • T5228743
  • MLS000807126

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965

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 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0235 0.5737 0.5705
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.3691 0.3643
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0098 0.1229 0.2142
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0235 0.5737 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0123 0.2073 0.0954
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0098 0.1229 0.2142
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0235 0.5737 1
Leishmania major guanosine monophosphate reductase 0.0235 0.5737 0.3243
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0221 0.5279 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0235 0.5737 0.3243
Trypanosoma brucei GMP reductase 0.0235 0.5737 0.3243
Leishmania major inosine-5-monophosphate dehydrogenase 0.0235 0.5737 0.3243
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0235 0.5737 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0221 0.5279 0.8869
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0235 0.5737 0.5705
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0235 0.5737 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.4332 0.653
Trypanosoma cruzi GMP reductase 0.0235 0.5737 0.5705
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0235 0.5737 0.5
Loa Loa (eye worm) IMP dehydrogenase 1 0.0235 0.5737 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0235 0.5737 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0221 0.5279 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0235 0.5737 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0235 0.5737 0.5705
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Brugia malayi GMP reductase 0.0098 0.1229 0.2142
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Trypanosoma cruzi GMP reductase 0.0235 0.5737 0.5705
Toxoplasma gondii IMP dehydrogenas 0.0235 0.5737 0.5
Onchocerca volvulus Putative GMP reductase 0.0098 0.1229 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.4332 0.6164
Loa Loa (eye worm) GMP reductase 0.0098 0.1229 0.2142
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0235 0.5737 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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