Detailed information for compound 1522100

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.709 | Formula: C25H46N2O3S
  • H donors: 2 H acceptors: 3 LogP: 3.6 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCC(CC1)NC1CCCCC1.SCC(C(=O)N(C1CCCCCC1)CC(=O)O)C
  • InChi: 1S/C13H23NO3S.C12H23N/c1-10(9-18)13(17)14(8-12(15)16)11-6-4-2-3-5-7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11,18H,2-9H2,1H3,(H,15,16);11-13H,1-10H2
  • InChiKey: OZBVFCXSWGCMTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Angiotensin-converting enzyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
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 3-oxoacyl-ACP synthase 0.0965 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0044 0.0057
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.7653 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0796 0.8163 1
Schistosoma mansoni microtubule-associated protein tau 0.0677 0.6874 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0965 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0044 0.0057
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0.7653 1
Entamoeba histolytica fatty acid elongase, putative 0.0125 0.0874 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0965 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0125 0.0874 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0965 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0125 0.0874 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0965 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0125 0.0874 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0125 0.0874 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0965 1 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0677 0.6874 0.8421
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0044 0.0057
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0965 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0044 0.0057
Echinococcus granulosus microtubule associated protein 2 0.0677 0.6874 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.1 nM In vitro inhibition of Angiotensin I converting enzyme ChEMBL. 6310112

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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