Detailed information for compound 1448150

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.806 | Formula: C15H15ClF2N2O3S
  • H donors: 1 H acceptors: 2 LogP: 4.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)Cl)OC(F)F)CSCc1c(C)noc1C
  • InChi: 1S/C15H15ClF2N2O3S/c1-8-11(9(2)23-20-8)6-24-7-14(21)19-10-3-4-13(12(16)5-10)22-15(17)18/h3-5,15H,6-7H2,1-2H3,(H,19,21)
  • InChiKey: DRIQLYVTGLWQLX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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 MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0267 0.3567 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0301 0.0301
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0675 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0301 0.0301
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0267 0.3567 0.3567
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0675 1 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0675 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0675 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1626 0.1626
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0267 0.3567 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0675 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.1626 0.1626
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0675 1 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0675 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0675 1 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0675 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1626 0.1626
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0675 1 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0675 1 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0675 1 0.5
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0267 0.3567 0.3567
Onchocerca volvulus 0.0267 0.3567 0.5
Mycobacterium tuberculosis Probable enoyl-CoA hydratase EchA14 (enoyl hydrase) (unsaturated acyl-CoA hydratase) (crotonase) 0.0303 0.4129 1
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0675 1 0.5
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0675 1 0.5
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0611 0.8989 0.8428
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0675 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0611 0.8989 0.8428
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0301 0.0301
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0675 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0301 0.0301

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3981 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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

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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