Detailed information for compound 354646

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.394 | Formula: C23H19F6N
  • H donors: 0 H acceptors: 0 LogP: 6.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccccc1c1ccccc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C23H19F6N/c1-30(15-18-9-5-6-10-21(18)17-7-3-2-4-8-17)14-16-11-19(22(24,25)26)13-20(12-16)23(27,28)29/h2-13H,14-15H2,1H3
  • InChiKey: FAMNQGOTAYPHOM-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
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
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
Onchocerca volvulus Cathepsin L homolog 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Leishmania major cathepsin L-like protease 0.0069 1 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0069 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0069 1 1
Onchocerca volvulus 0.0069 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0069 1 1
Onchocerca volvulus 0.0069 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0046 0.3182 0.3182
Trypanosoma cruzi cysteine peptidase, putative 0.0069 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0069 1 1
Brugia malayi Cathepsin L-like precursor 0.0069 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0046 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.0069 1 0.5
Echinococcus multilocularis cysteine protease 0.0069 1 1
Loa Loa (eye worm) fibroinase 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Onchocerca volvulus 0.0069 1 1
Plasmodium vivax vivapain-2 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0069 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0069 1 1
Onchocerca volvulus 0.0069 1 1
Leishmania major cathepsin L-like protease 0.0069 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Plasmodium vivax vivapain-2 0.0069 1 1
Brugia malayi Cathepsin L-like precursor 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0069 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0069 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0069 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0069 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0046 0.3182 0.3182
Onchocerca volvulus 0.0069 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Loa Loa (eye worm) ctsf protein 0.0069 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1
Brugia malayi Cathepsin L-like precursor 0.0046 0.3182 0.3182
Entamoeba histolytica cysteine proteinase, putative 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0069 1 1
Loa Loa (eye worm) cysteine protease 0.0069 1 1
Brugia malayi Cathepsin L-like precursor 0.0069 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Onchocerca volvulus 0.0069 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0069 1 1
Echinococcus granulosus cathepsin l1 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Leishmania major cathepsin L-like protease 0.0069 1 0.5
Brugia malayi Cathepsin L-like cysteine proteinase 0.0046 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.0069 1 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0069 1 1
Echinococcus granulosus cathepsin l1 0.0046 0.3182 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1
Brugia malayi Cathepsin L-like precursor 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0069 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0069 1 1
Leishmania major cysteine peptidase A (CPA) 0.0069 1 0.5
Brugia malayi Cathepsin L-like precursor 0.0046 0.3182 0.3182
Schistosoma mansoni cathepsin F (C01 family) 0.0069 1 1
Echinococcus multilocularis cysteine protease 0.0069 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0069 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0046 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.0069 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Entamoeba histolytica cysteine protease, putative 0.0069 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0046 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.0069 1 0.5
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0069 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0069 1 1
Brugia malayi Cathepsin L-like precursor 0.0069 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Toxoplasma gondii cathepsin CPL 0.0069 1 0.5
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0069 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0069 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1
Onchocerca volvulus 0.0069 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0069 1 1
Onchocerca volvulus Cathepsin F homolog 0.0069 1 1
Onchocerca volvulus Cathepsin L homolog 0.0069 1 1
Leishmania major cathepsin L-like protease 0.0069 1 0.5
Brugia malayi cathepsin L-like precursor 0.0046 0.3182 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 724 nM Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells ChEMBL. 16332435
Ki (binding) = 724 nM Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells ChEMBL. 16332435

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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