Detailed information for compound 112737

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 266.743 | Formula: C14H17ClNO2-
  • H donors: 0 H acceptors: 1 LogP: 2.77 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCC1(OC=CC1=O)c1ccccc1)C.[Cl-]
  • InChi: 1S/C14H17NO2.ClH/c1-15(2)10-9-14(13(16)8-11-17-14)12-6-4-3-5-7-12;/h3-8,11H,9-10H2,1-2H3;1H/p-1
  • InChiKey: ZYWYZKGAGFBZIZ-UHFFFAOYSA-M  

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
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0466 0.0523 0.0523
Echinococcus multilocularis Mastin 0.0466 0.0523 0.0523
Brugia malayi Trypsin family protein 0.0466 0.0523 0.0523
Onchocerca volvulus 0.1269 0.6439 0.6243
Loa Loa (eye worm) hypothetical protein 0.0626 0.1702 0.1702
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0626 0.1702 0.1702
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0466 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0407 0.0091 0.0091
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Trypanosoma cruzi hypothetical protein, conserved 0.1752 1 1
Onchocerca volvulus 0.1269 0.6439 0.6243
Echinococcus multilocularis enteropeptidase 0.0466 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0466 0.0523 0.0523
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0466 0.0523 0.0523
Onchocerca volvulus 0.1752 1 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0571 0.1298 0.1298
Brugia malayi Trypsin family protein 0.0466 0.0523 0.0523
Brugia malayi Trypsin-like protease protein 5 0.0466 0.0523 0.0523
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0466 0.0523 0.0523
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0626 0.1702 0.1702
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0466 0.0523 0.0523
Mycobacterium ulcerans hypothetical protein 0.0466 0.0523 0.5
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0466 0.0523 0.0523
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Echinococcus granulosus Mastin 0.0466 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0466 0.0523 0.0523
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0642 0.182 0.182
Onchocerca volvulus 0.142 0.7549 0.7414
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Brugia malayi Trypsin family protein 0.0466 0.0523 0.0523
Echinococcus multilocularis tissue type plasminogen activator 0.1752 1 1
Loa Loa (eye worm) hypothetical protein 0.0571 0.1298 0.1298
Brugia malayi Trypsin family protein 0.0466 0.0523 0.0523
Loa Loa (eye worm) DOMON domain-containing protein 0.1269 0.6439 0.6439
Echinococcus granulosus Tolloid protein 1 0.0571 0.1298 0.1298
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.1752 1 1
Loa Loa (eye worm) hypothetical protein 0.1269 0.6439 0.6439
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0466 0.0523 0.0523
Brugia malayi CUB domain containing protein 0.0407 0.0091 0.0091
Leishmania major hypothetical protein, conserved 0.1752 1 1
Loa Loa (eye worm) hypothetical protein 0.0466 0.0523 0.0523
Onchocerca volvulus Arrow homolog 0.0626 0.1702 0.1245
Loa Loa (eye worm) hypothetical protein 0.0466 0.0523 0.0523
Brugia malayi hypothetical protein 0.0466 0.0523 0.0523
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0466 0.0523 0.0523
Schistosoma mansoni hypothetical protein 0.0466 0.0523 0.0523
Schistosoma mansoni hypothetical protein 0.1269 0.6439 0.6439
Onchocerca volvulus 0.1269 0.6439 0.6243
Echinococcus multilocularis transmembrane protease serine 3 0.0466 0.0523 0.0523
Brugia malayi SEA domain containing protein 0.1269 0.6439 0.6439
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0802 0.3 0.3
Loa Loa (eye worm) hypothetical protein 0.142 0.7549 0.7549
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0571 0.1298 0.1298
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0873 0.3523 0.3523
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.0367 0.0367
Loa Loa (eye worm) hypothetical protein 0.0466 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0445 0.0367 0.0367
Plasmodium vivax cysteine repeat modular protein 1, putative 0.1752 1 0.5
Brugia malayi Muscle positioning protein 4 0.142 0.7549 0.7549
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.0367 0.5
Echinococcus granulosus enteropeptidase 0.0466 0.0523 0.0523
Brugia malayi Kringle domain containing protein 0.1752 1 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0466 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0466 0.0523 0.0523
Schistosoma mansoni hypothetical protein 0.0466 0.0523 0.0523
Echinococcus granulosus glycoprotein Antigen 5 0.0466 0.0523 0.0523
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0466 0.0523 0.0523
Echinococcus granulosus tissue type plasminogen activator 0.1752 1 1
Schistosoma mansoni hypothetical protein 0.1752 1 1
Echinococcus multilocularis Tolloid protein 1 0.0571 0.1298 0.1298
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Onchocerca volvulus 0.1269 0.6439 0.6243
Toxoplasma gondii kringle domain-containing protein 0.1752 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.1752 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0466 0.0523 0.0523
Loa Loa (eye worm) trypsin family protein 0.0466 0.0523 0.0523
Echinococcus multilocularis glycoprotein Antigen 5 0.0466 0.0523 0.0523
Echinococcus granulosus transmembrane protease serine 3 0.0466 0.0523 0.0523
Loa Loa (eye worm) hypothetical protein 0.0466 0.0523 0.0523
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0466 0.0523 0.0523
Loa Loa (eye worm) TK/ROR protein kinase 0.1752 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5130 nM Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined ChEMBL. No reference
Ki (binding) = 10000 nM Binding affinity for dopamine receptor D2 in guinea pig striatal membrane using radiolabeled ligand [3H]-spiperone ChEMBL. No reference

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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