Detailed information for compound 289329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.575 | Formula: C23H31N3O4S
  • H donors: 0 H acceptors: 3 LogP: 2.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(c1scnc1C)CN1CCC(CC1)(C(=O)OC)N(c1ccccc1)C(=O)CC
  • InChi: 1S/C23H31N3O4S/c1-5-20(27)26(18-9-7-6-8-10-18)23(22(28)30-4)11-13-25(14-12-23)15-19(29-3)21-17(2)24-16-31-21/h6-10,16,19H,5,11-15H2,1-4H3
  • InChiKey: RNDMKTLJKVINOC-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
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.2075 1 0.5
Onchocerca volvulus 0.0045 0.0045 0.2115
Brugia malayi hypothetical protein 0.0045 0.0045 0.1816
Mycobacterium tuberculosis Conserved hypothetical protein 0.0045 0.0045 0.0007
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0596 0.2747 0.272
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0045 0.0045 0.0007
Schistosoma mansoni amine oxidase 0.0045 0.0045 0.0717
Schistosoma mansoni hypothetical protein 0.0165 0.0632 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0792 0.3707 1
Mycobacterium ulcerans dehydrogenase 0.0045 0.0045 0.0007
Plasmodium falciparum peptide deformylase 0.2075 1 1
Onchocerca volvulus Matrilysin homolog 0.008 0.0215 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0044 0.0038 0.1537
Echinococcus granulosus geminin 0.0165 0.0632 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0045 0.0045 0.1816
Loa Loa (eye worm) matrixin family protein 0.0087 0.025 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0045 0.1816
Echinococcus multilocularis geminin 0.0165 0.0632 0.1597
Schistosoma mansoni hypothetical protein 0.0165 0.0632 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0045 0.1816
Onchocerca volvulus 0.0051 0.0074 0.3431
Treponema pallidum polypeptide deformylase (def) 0.2075 1 0.5
Mycobacterium ulcerans monoamine oxidase 0.0045 0.0045 0.0007
Toxoplasma gondii hypothetical protein 0.2075 1 1
Mycobacterium ulcerans peptide deformylase 0.2075 1 1
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.2075 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0045 0.1816
Plasmodium vivax peptide deformylase, putative 0.2075 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0794 0.3721 1
Trypanosoma brucei Peptide deformylase 2 0.0792 0.3707 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0792 0.3707 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0045 0.0045 0.0717
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0085 0.0242 0.3829
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0045 0.0045 0.0007
Loa Loa (eye worm) hypothetical protein 0.0044 0.0038 0.1537
Leishmania major polypeptide deformylase-like protein, putative 0.0792 0.3707 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.2075 1 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0131 0.0464 0.114
Loa Loa (eye worm) hypothetical protein 0.0045 0.0045 0.1816
Loa Loa (eye worm) matrixin family protein 0.008 0.0215 0.859
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0641 0.2969 0.2942
Loa Loa (eye worm) hypothetical protein 0.0045 0.0045 0.1816
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0131 0.0464 0.7135
Trypanosoma brucei Polypeptide deformylase 1 0.0792 0.3707 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0792 0.3707 1
Schistosoma mansoni hypothetical protein 0.0051 0.0074 0.1164
Brugia malayi Hemopexin family protein 0.0051 0.0074 0.2947
Schistosoma mansoni amine oxidase 0.0045 0.0045 0.0717
Loa Loa (eye worm) hypothetical protein 0.0045 0.0045 0.1816
Mycobacterium ulcerans oxidoreductase 0.0045 0.0045 0.0007
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.0929 0.0894
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0045 0.0045 0.0717
Onchocerca volvulus Matrix metalloproteinase homolog 0.008 0.0215 1
Brugia malayi SWIRM domain containing protein 0.0045 0.0045 0.1816
Brugia malayi Matrixin family protein 0.0087 0.025 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0792 0.3707 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0045 0.0045 0.0007
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0641 0.2969 0.2942

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.045 mg kg-1 Analgesic activity at 1 min following injection at 1 mg/kg into the lateral tail vein of the rat (55 degree centigrade hot plate assay) ChEMBL. 1847432

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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