Detailed information for compound 1105349

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.906 | Formula: C24H24ClNO
  • H donors: 0 H acceptors: 1 LogP: 5.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CN(CC1C(c1ccccc1)c1ccccc1)Cc1ccccc1.Cl
  • InChi: 1S/C24H23NO.ClH/c26-23-18-25(16-19-10-4-1-5-11-19)17-22(23)24(20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15,22,24H,16-18H2;1H
  • InChiKey: PCOUGQCCFAFDFE-UHFFFAOYSA-N  


Substructure search Similarity search

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 ap endonuclease 0.0018 0.0264 0.0264
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.6926 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0264 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2052 0.2052
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2052 0.2052
Schistosoma mansoni hypothetical protein 0.0172 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.2052 0.2052
Schistosoma mansoni hypothetical protein 0.0172 1 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0099 0.5378 0.5253
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0099 0.5378 0.5253
Brugia malayi Melibiase family protein 0.0066 0.3291 0.4544
Schistosoma mansoni ap endonuclease 0.0018 0.0264 0.0264
Loa Loa (eye worm) hypothetical protein 0.0066 0.3291 0.4544
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.5378 0.5378
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0264 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2052 0.1837
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0264 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.2052 0.2685
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.3291 0.3291
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.2052 0.2685
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.3291 0.3291
Toxoplasma gondii exonuclease III APE 0.0018 0.0264 0.049
Brugia malayi MH2 domain containing protein 0.0123 0.6926 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0264 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2052 0.1837
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.5378 0.5378
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0264 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0264 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.2052 0.1837
Echinococcus multilocularis geminin 0.0172 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.6926 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0264 0.5
Toxoplasma gondii melibiase subfamily protein 0.0099 0.5378 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0066 0.3291 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.5378 0.5378
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0264 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.5378 0.5378
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.2052 0.1837
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0099 0.5378 0.5253
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0264 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0264 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0264 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0264 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = -0.6 % Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells at 10'-7 M after 30 mins by scintillation counting ChEMBL. 21807525

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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