Detailed information for compound 1718768

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 329.864 | Formula: C20H24ClNO
  • H donors: 1 H acceptors: 1 LogP: 4.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H]1CCc2c([C@H](C1=O)CCCc1ccccc1)cccc2.Cl
  • InChi: 1S/C20H23NO.ClH/c21-19-14-13-16-10-4-5-11-17(16)18(20(19)22)12-6-9-15-7-2-1-3-8-15;/h1-5,7-8,10-11,18-19H,6,9,12-14,21H2;1H/t18-,19+;/m1./s1
  • InChiKey: DMNLFRCMZMUIPA-VOMIJIAVSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Aminopeptidase N Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus granulosus aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Onchocerca volvulus Get druggable targets OG5_127217 All targets in OG5_127217
Brugia malayi Peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus multilocularis aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 29.2 %
Onchocerca volvulus Aminopeptidase N   963 aa 893 aa 32.0 %
Echinococcus granulosus puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 975 aa 29.1 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 988 aa 28.5 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 28.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.011 0.0084 0.5
Schistosoma mansoni choline o-acyltransferase 0.011 0.0084 0.5
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.011 0.0084 0.0084
Onchocerca volvulus 0.0143 0.0394 1
Brugia malayi Peptidase family M1 containing protein 0.0143 0.0394 0.0313
Trypanosoma brucei hypothetical protein, conserved 0.011 0.0084 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.06 0.4659 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.011 0.0084 0.0084
Echinococcus granulosus aminopeptidase N 0.0143 0.0394 0.0677
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.06 0.4659 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.06 0.4659 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.06 0.4659 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.011 0.0084 0.5
Schistosoma mansoni choline o-acyltransferase 0.011 0.0084 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0116 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.1171 1 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.011 0.0084 0.5
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.011 0.0084 0.5
Loa Loa (eye worm) hypothetical protein 0.0128 0.0255 0.0255
Loa Loa (eye worm) hypothetical protein 0.011 0.0084 0.0084
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.06 0.4659 1
Loa Loa (eye worm) choline O-acetyltransferase 0.011 0.0084 0.0084
Echinococcus multilocularis aminopeptidase N 0.0143 0.0394 0.0677

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12 uM Competitive inhibition of pig APN using L-leucine-p-nitroanilide as substrate by Dixon-plot analysis ChEMBL. 22796349
Ki (binding) > 100 uM Competitive inhibition of human recombinant LTA4H using alanine-p-nitroanilide as substrate by spectrophotometric analysis ChEMBL. 22796349
Ki (binding) > 100 uM Competitive inhibition of bovine LAPc using L-leucine-p-nitroanilide as substrate by spectrophotometric analysis ChEMBL. 22796349

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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