Detailed information for compound 1968880

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.068 | Formula: C30H35ClFN3O4
  • H donors: 0 H acceptors: 3 LogP: 4.45 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)[C@H]1CN(C[C@]1(C)N(C(=O)Oc1ccc(cc1)F)C)C(=O)C1CCN(CC1)C(=O)C1(C)CC1
  • InChi: 1S/C30H35ClFN3O4/c1-29(14-15-29)27(37)34-16-12-21(13-17-34)26(36)35-18-25(20-4-6-22(31)7-5-20)30(2,19-35)33(3)28(38)39-24-10-8-23(32)9-11-24/h4-11,21,25H,12-19H2,1-3H3/t25-,30+/m1/s1
  • InChiKey: ZWSAGVJBLDIRBU-RNAHPLFWSA-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 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
Echinococcus granulosus tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
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
Trypanosoma brucei guanylate kinase, putative 0.0062 0 0.5
Echinococcus granulosus MAGUK p55 subfamily 0.0074 0.0424 0.0424
Schistosoma mansoni cell polarity protein 0.0074 0.0424 0.0807
Trichomonas vaginalis calcium/calmodulin-dependent serine protein kinase membrane-associated guanylate kinase, putative 0.0062 0 0.5
Schistosoma mansoni MAGUK homolog 0.0074 0.0424 0.0807
Loa Loa (eye worm) peripheral plasma membrane protein CASK 0.0074 0.0424 0.1281
Loa Loa (eye worm) hypothetical protein 0.0157 0.3183 0.9625
Trypanosoma brucei guanylate kinase, putative 0.0062 0 0.5
Echinococcus granulosus MAGUK p55 subfamily 0.0074 0.0424 0.0424
Echinococcus granulosus peripheral plasma membrane protein CASK 0.0074 0.0424 0.0424
Echinococcus granulosus 3'partial|membrane associated guanylate kinase ww and pdz 0.0157 0.3183 0.3183
Toxoplasma gondii guanylate kinase family protein 0.0062 0 0.5
Schistosoma mansoni MAGUK homolog 0.0074 0.0424 0.0807
Trichomonas vaginalis guanylate kinase, putative 0.0062 0 0.5
Echinococcus multilocularis 0.0218 0.5248 0.5248
Echinococcus multilocularis MAGUK p55 subfamily 0.0074 0.0424 0.0424
Brugia malayi Peripheral plasma membrane protein CASK 0.0074 0.0424 0.1281
Echinococcus multilocularis tachykinin peptides receptor 99D 0.036 1 1
Giardia lamblia Guanylate kinase 0.0062 0 0.5
Echinococcus multilocularis membrane associated guanylate kinase, WW and PDZ 0.0157 0.3183 0.3183
Echinococcus granulosus membrane associated guanylate kinase, WW and PDZ 0.0157 0.3183 0.3183
Chlamydia trachomatis guanylate kinase 0.0062 0 0.5
Echinococcus granulosus MAGUK p55 subfamily 0.0074 0.0424 0.0424
Schistosoma mansoni membrane associated guanylate kinase inverted related 0.0218 0.5248 1
Brugia malayi PDZ domain containing protein 0.016 0.3307 1
Loa Loa (eye worm) guanylate kinase 0.0074 0.0424 0.1281
Trichomonas vaginalis sap-102, putative 0.0062 0 0.5
Wolbachia endosymbiont of Brugia malayi guanylate kinase 0.0062 0 0.5
Schistosoma mansoni maguk P55 subfamily member 35 0.0074 0.0424 0.0807
Echinococcus granulosus membrane associated guanylate kinase ww and pdz 0.0218 0.5248 0.5248
Loa Loa (eye worm) hypothetical protein 0.016 0.3307 1
Echinococcus granulosus disks large 3 0.0074 0.0424 0.0424
Schistosoma mansoni membrane associated guanylate kinase inverted related 0.0157 0.3183 0.6065
Trypanosoma cruzi guanylate kinase, putative 0.0062 0 0.5
Leishmania major guanylate kinase, putative 0.0062 0 0.5
Leishmania major guanylate kinase-like protein 0.0062 0 0.5
Echinococcus multilocularis 55 kDa erythrocyte membrane protein 0.0074 0.0424 0.0424
Echinococcus multilocularis MAGUK p55 subfamily 0.0074 0.0424 0.0424
Schistosoma mansoni ATP-dependent RNA Helicase 0.0074 0.0424 0.0807
Brugia malayi Guanylate kinase family protein 0.0074 0.0424 0.1281
Entamoeba histolytica guanylate kinase, putative 0.0062 0 0.5
Mycobacterium ulcerans guanylate kinase 0.0062 0 0.5
Brugia malayi Guanylate kinase family protein 0.0074 0.0424 0.1281
Trypanosoma cruzi guanylate kinase, putative 0.0062 0 0.5
Echinococcus granulosus membrane associated guanylate kinase ww and pdz 0.0157 0.3183 0.3183
Loa Loa (eye worm) hypothetical protein 0.0074 0.0424 0.1281
Plasmodium falciparum guanylate kinase 0.0062 0 0.5
Echinococcus multilocularis disks large 3 0.0074 0.0424 0.0424
Trichomonas vaginalis discs large, putative 0.0062 0 0.5
Echinococcus multilocularis peripheral plasma membrane protein CASK 0.0074 0.0424 0.0424
Echinococcus multilocularis MAGUK p55 subfamily 0.0074 0.0424 0.0424
Plasmodium vivax guanylate kinase, putative 0.0062 0 0.5
Mycobacterium leprae Probable guanylate kinase Gmk (GMP kinase). 0.0062 0 0.5
Mycobacterium tuberculosis Probable guanylate kinase Gmk 0.0062 0 0.5
Schistosoma mansoni maguk P55 subfamily member 26 0.0074 0.0424 0.0807
Echinococcus multilocularis membrane associated guanylate kinase ww and pdz 0.0157 0.3183 0.3183
Onchocerca volvulus 0.0074 0.0424 0.5
Echinococcus granulosus 55 kDa erythrocyte membrane protein 0.0074 0.0424 0.0424

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5 nM BindingDB_Patents: Competitive Binding Assay. hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor. 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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