Detailed information for compound 268744

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.512 | Formula: C20H27N3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.46 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(c1ccccc1)CNC(=O)c1ccc(cc1)NS(=O)(=O)C)CC
  • InChi: 1S/C20H27N3O3S/c1-4-23(5-2)19(16-9-7-6-8-10-16)15-21-20(24)17-11-13-18(14-12-17)22-27(3,25)26/h6-14,19,22H,4-5,15H2,1-3H3,(H,21,24)
  • InChiKey: WTDBJKNIHZXXND-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0093 0.0932 1
Brugia malayi Matrixin family protein 0.0052 0.032 0.343
Onchocerca volvulus 0.0046 0.0233 0.9112
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0093 0.0932 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0267 0.3535 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0699 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0047 0.0246 0.2636
Loa Loa (eye worm) matrixin family protein 0.0052 0.032 0.124
Loa Loa (eye worm) hypothetical protein 0.007 0.0595 0.5172
Loa Loa (eye worm) matrixin family protein 0.0047 0.0256 0.0325
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0047 0.0246 0.2636
Echinococcus granulosus endothelin converting enzyme 1 0.0093 0.0932 1
Brugia malayi Peptidase family M13 containing protein 0.0093 0.0932 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0595 0.5172
Loa Loa (eye worm) hypothetical protein 0.0068 0.0571 0.4828
Onchocerca volvulus Matrix metalloproteinase homolog 0.0047 0.0256 1
Plasmodium vivax peptide deformylase, putative 0.0699 1 0.5
Onchocerca volvulus Matrilysin homolog 0.0047 0.0256 1
Plasmodium falciparum peptide deformylase 0.0699 1 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0068 0.0571 0.4828
Toxoplasma gondii hypothetical protein 0.0699 1 1
Treponema pallidum polypeptide deformylase (def) 0.0699 1 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0699 1 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0699 1 0.5
Schistosoma mansoni neprilysin-2 (M13 family) 0.0047 0.0246 0.2636
Loa Loa (eye worm) hypothetical protein 0.007 0.0595 0.5172
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0093 0.0932 1
Trypanosoma brucei Peptide deformylase 2 0.0267 0.3535 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0267 0.3535 0.5
Leishmania major polypeptide deformylase-like protein, putative 0.0267 0.3535 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0595 0.5172
Trypanosoma brucei Polypeptide deformylase 1 0.0267 0.3535 0.5
Mycobacterium ulcerans peptide deformylase 0.0699 1 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0595 0.5172
Loa Loa (eye worm) hypothetical protein 0.0068 0.0571 0.4828
Loa Loa (eye worm) hypothetical protein 0.0093 0.0932 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0571 0.4828
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0267 0.3535 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0068 0.0571 0.4828
Loa Loa (eye worm) hypothetical protein 0.0068 0.0571 0.4828
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0047 0.0246 0.2636
Echinococcus multilocularis endothelin converting enzyme 1 0.0093 0.0932 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0932 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0047 0.0246 0.2636
Loa Loa (eye worm) hypothetical protein 0.007 0.0595 0.5172
Trypanosoma cruzi Peptide deformylase 2, putative 0.0267 0.3535 0.5

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -13 % Percent change in the mean time to first Ouabain-induced arrhythmia was determined in Guinea pig at a dose of 10 mg/kg ChEMBL. 2299628
Delta APD95 (functional) = 12 % Duration of action potential was determined in vitro in Canine Purkinje fibers at 0.1 uM concentration. ChEMBL. 2299628
Delta APD95 (functional) = 40 % Duration of action potential of the compound in vitro against Canine Purkinje fibers; at 1 microM concentration ChEMBL. 2299628
Delta APD95 (functional) = 46 % Duration of action potential of the compound in vitro against Canine Purkinje fibers, at 10 uM concentration. ChEMBL. 2299628
Delta APD95 (functional) = 52 % Duration of action potential of the compound in vitro against Canine Purkinje fibers, at 30 uM concentration. ChEMBL. 2299628
Delta Vmax (ADMET) = -15 % Percent change from control value for Vmax at 30 uM of the compound. ChEMBL. 2299628
Delta Vmax (ADMET) = -12 % Percent change from control value for Vmax at 10 uM of the compound. ChEMBL. 2299628
Delta Vmax (ADMET) = -4 % Percent change from control value for Vmax at 0.1 uM of the compound. ChEMBL. 2299628
Delta Vmax (ADMET) = -4 % Percent change from control value for Vmax at 1 uM of the compound. ChEMBL. 2299628

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

1 literature reference was collected for this gene.

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