Detailed information for compound 1463301

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.564 | Formula: C28H31N3O3
  • H donors: 2 H acceptors: 2 LogP: 4.72 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1cccc(c1)OC(=O)Nc1ccccc1C)NC1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C28H31N3O3/c1-21-8-5-6-13-26(21)30-28(33)34-25-12-7-11-23(18-25)19-27(32)29-24-14-16-31(17-15-24)20-22-9-3-2-4-10-22/h2-13,18,24H,14-17,19-20H2,1H3,(H,29,32)(H,30,33)
  • InChiKey: AGZDFURNAFVQOK-UHFFFAOYSA-N  


Substructure search Similarity search

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
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0301 1 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0017 0.0131 0.0139
Leishmania major fatty acid transporter protein-like protein 0.0285 0.9423 1
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0017 0.0131 0.0139
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0131 0.0139
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0017 0.0131 0.0139
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0017 0.0131 0.0139
Trichomonas vaginalis antibiotic synthetase, putative 0.0017 0.0131 0.5
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0289 0.9554 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0017 0.0131 0.0139
Schistosoma mansoni FFA transport protein 0.0289 0.9554 1
Toxoplasma gondii propionate-CoA ligase 0.0017 0.0131 0.5
Onchocerca volvulus 0.0017 0.0131 0.5
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0289 0.9554 1
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0017 0.0131 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0017 0.0131 0.5
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0017 0.0131 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0017 0.0131 0.5
Echinococcus granulosus long chain fatty acid transport protein 4 0.0289 0.9554 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0017 0.0131 0.0139
Echinococcus multilocularis long chain fatty acid transport protein 4 0.0289 0.9554 1
Onchocerca volvulus 0.0017 0.0131 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0017 0.0131 0.5
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0131 0.0139
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0285 0.9423 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0017 0.0131 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0017 0.0131 0.0139
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0017 0.0131 0.5
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0017 0.0131 0.0139
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0131 0.0139
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0131 0.0139
Onchocerca volvulus 0.0017 0.0131 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0301 1 1
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.0285 0.9423 1
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0017 0.0131 0.5
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0017 0.0131 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0017 0.0131 0.5
Onchocerca volvulus 0.0017 0.0131 0.5
Onchocerca volvulus 0.0017 0.0131 0.5
Plasmodium vivax acetyl-CoA synthetase, putative 0.0017 0.0131 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0131 0.0139

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of electric eel AChE at 100 uM preincubated for 5 mins by Ellman's method ChEMBL. 20926161
Inhibition (binding) Inhibition of horse serum BChE at 100 uM preincubated for 5 mins by Ellman's method ChEMBL. 20926161
pIC50 (binding) Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method ChEMBL. 20926161

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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