Detailed information for compound 517734

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.541 | Formula: C23H35N3O5
  • H donors: 3 H acceptors: 4 LogP: 2.91 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
  • InChi: 1S/C23H35N3O5/c1-15(2)18(13-27)24-21(28)19-11-8-12-26(19)22(29)20(16(3)4)25-23(30)31-14-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-20,27H,8,11-14H2,1-4H3,(H,24,28)(H,25,30)/t18-,19+,20+/m1/s1
  • InChiKey: WOCMJHHMRBNNDJ-AABGKKOBSA-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
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0152 0.1236 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0733 0.7119 0.7109
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0033 0.0035 0.5
Onchocerca volvulus 0.0152 0.1236 1
Leishmania major carnitine/choline acetyltransferase, putative 0.0152 0.1236 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0033 0.0035 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0152 0.1236 0.1205
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0152 0.1236 1
Schistosoma mansoni choline o-acyltransferase 0.0152 0.1236 0.1205
Leishmania major carnitine palmitoyltransferase-like protein 0.0152 0.1236 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0033 0.0035 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0152 0.1236 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0874 0.0842
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0152 0.1236 0.1205
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0152 0.1236 0.1205
Loa Loa (eye worm) hypothetical protein 0.0116 0.0874 0.0842
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0152 0.1236 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0152 0.1236 1
Echinococcus granulosus microtubule associated protein 2 0.0623 0.6013 0.5999
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0152 0.1236 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0033 0.0035 0.5
Onchocerca volvulus 0.0152 0.1236 1
Loa Loa (eye worm) choline O-acetyltransferase 0.1017 1 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0152 0.1236 1
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0152 0.1236 1
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0.1236 1
Trypanosoma brucei hypothetical protein, conserved 0.0152 0.1236 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0152 0.1236 0.1205
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0152 0.1236 0.1205
Brugia malayi hypothetical protein 0.0116 0.0874 0.0842
Onchocerca volvulus 0.0152 0.1236 1
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0152 0.1236 1
Loa Loa (eye worm) hypothetical protein 0.1017 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0.1236 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.003 0 0.5
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0152 0.1236 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.1236 0.1205
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0152 0.1236 0.1205
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0152 0.1236 1
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0.1236 1
Brugia malayi Choline O-acetyltransferase 0.1017 1 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0152 0.1236 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0033 0.0035 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0152 0.1236 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0152 0.1236 0.1205
Echinococcus multilocularis choline O acetyltransferase 0.1017 1 1
Echinococcus granulosus choline O acetyltransferase 0.1017 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0623 0.6013 0.5999
Trichomonas vaginalis inositol monophosphatase, putative 0.0033 0.0035 0.5
Schistosoma mansoni choline o-acyltransferase 0.1017 1 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0033 0.0035 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0152 0.1236 0.1205
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0152 0.1236 0.1205
Schistosoma mansoni microtubule-associated protein tau 0.0623 0.6013 0.5999
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.003 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0.1236 1
Trypanosoma cruzi hypothetical protein, conserved 0.0152 0.1236 1
Onchocerca volvulus 0.0152 0.1236 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 21000 nM Inhibition of human neutrophil elastase ChEMBL. 18053726
Ki (binding) = 21000 nM Inhibition of human neutrophil elastase ChEMBL. 18053726

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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