Detailed information for compound 829254

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.455 | Formula: C19H22N2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)C)C
  • InChi: 1S/C19H22N2O3S/c1-4-14-7-5-6-13(2)18(14)20-19(22)16-8-9-17-15(12-16)10-11-21(17)25(3,23)24/h5-9,12H,4,10-11H2,1-3H3,(H,20,22)
  • InChiKey: OMDVMTIOVUAJOU-UHFFFAOYSA-N  

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 apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi beta-lactamase family protein 0.0043 0.0923 0.1463
Loa Loa (eye worm) hypothetical protein 0.0106 0.3361 0.4997
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0923 0.1463
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0923 0.0184
Leishmania major hypothetical protein, conserved 0.0043 0.0923 1
Echinococcus multilocularis geminin 0.0167 0.5725 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0833 0.0705
Loa Loa (eye worm) hypothetical protein 0.0043 0.0923 0.0858
Mycobacterium ulcerans lipase LipD 0.0043 0.0923 0.5
Echinococcus granulosus geminin 0.0167 0.5725 1
Brugia malayi hypothetical protein 0.003 0.0418 0.0663
Brugia malayi hypothetical protein 0.0182 0.6308 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0923 0.0858
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0923 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0418 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0923 0.0858
Brugia malayi hypothetical protein 0.0106 0.3361 0.5329
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1571 0.249
Mycobacterium leprae Probable lipase LipE 0.0043 0.0923 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0418 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4824 0.748
Brugia malayi beta-lactamase 0.0043 0.0923 0.1463
Loa Loa (eye worm) hypothetical protein 0.0043 0.0923 0.0858
Loa Loa (eye worm) hypothetical protein 0.0043 0.0923 0.0858
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1571 0.249
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0923 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0923 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0923 0.0858
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0833 0.1321
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0923 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0923 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0923 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4824 0.748
Loa Loa (eye worm) beta-lactamase 0.0043 0.0923 0.0858
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1571 0.1957
Schistosoma mansoni hypothetical protein 0.0167 0.5725 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.3361 0.4997
Loa Loa (eye worm) hypothetical protein 0.0182 0.6308 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0923 0.5
Schistosoma mansoni eyes absent homolog 0.0106 0.3361 0.5168
Loa Loa (eye worm) hypothetical protein 0.0043 0.0923 0.0858
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0923 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0923 1
Onchocerca volvulus 0.0182 0.6308 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0923 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.0923 1
Trichomonas vaginalis esterase, putative 0.0043 0.0923 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.5725 1
Brugia malayi MH2 domain containing protein 0.0144 0.4824 0.7647
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0923 0.0184
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0923 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1571 0.1957
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0923 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0923 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0923 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0923 0.1463

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 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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