Detailed information for compound 176583

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 946.849 | Formula: C47H51Cl2F6N7O3
  • H donors: 2 H acceptors: 3 LogP: 8.42 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)NC1(CCN(CC1)N(N1CCC(CC1)(NC(=O)C)c1ccccc1)CC(=O)N1CCN(CC1c1ccc(c(c1)Cl)Cl)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
  • InChi: 1S/C47H51Cl2F6N7O3/c1-32(63)56-44(36-9-5-3-6-10-36)15-19-59(20-16-44)62(60-21-17-45(18-22-60,57-33(2)64)37-11-7-4-8-12-37)31-43(65)61-24-23-58(30-42(61)35-13-14-40(48)41(49)27-35)29-34-25-38(46(50,51)52)28-39(26-34)47(53,54)55/h3-14,25-28,42H,15-24,29-31H2,1-2H3,(H,56,63)(H,57,64)
  • InChiKey: LWDCLJRUPQLVOT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 2 Starlite/ChEMBL References
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
Leishmania major tagatose-6-phosphate kinase-like protein 0.0069 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0232 0.0944 1
Mycobacterium ulcerans fructokinase, PfkB 0.0069 0 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0069 0 0.5
Trypanosoma brucei ribokinase, putative 0.0069 0 0.5
Leishmania major adenosine kinase-like protein 0.0069 0 0.5
Trichomonas vaginalis ribokinase, putative 0.0069 0 0.5
Leishmania major tagatose-6-phosphate kinase-like protein 0.0069 0 0.5
Leishmania major adenosine kinase-like protein 0.0069 0 0.5
Mycobacterium leprae Probable adenosine kinase adk 0.0069 0 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0069 0 0.5
Trichomonas vaginalis ribokinase, putative 0.0069 0 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0069 0 0.5
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0069 0 0.5
Trypanosoma brucei adenosine kinase, putative 0.0069 0 0.5
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0232 0.0944 1
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0069 0 0.5
Leishmania major putative PfkB family sugar kinase 0.0069 0 0.5
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0069 0 0.5
Trichomonas vaginalis ribokinase, putative 0.0069 0 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0069 0 0.5
Entamoeba histolytica ribokinase, putative 0.0069 0 0.5
Onchocerca volvulus 0.1799 1 1
Mycobacterium tuberculosis Ribokinase RbsK 0.0069 0 0.5
Leishmania major ribokinase, putative 0.0069 0 0.5
Mycobacterium tuberculosis Adenosine kinase 0.0069 0 0.5
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0232 0.0944 1
Entamoeba histolytica kinase, PfkB family 0.0069 0 0.5
Entamoeba histolytica fructokinase, putative 0.0069 0 0.5
Trypanosoma brucei ribokinase, putative 0.0069 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0232 0.0944 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0232 0.0944 1
Leishmania major adenosine kinase, putative 0.0069 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1799 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0069 0 0.5
Trypanosoma brucei adenosine kinase, putative 0.0069 0 0.5
Giardia lamblia Ribokinase 0.0069 0 0.5
Trypanosoma cruzi ribokinase, putative 0.0069 0 0.5
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0069 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 148 nM Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand. ChEMBL. 12372524
Ki (binding) = 148 nM Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand. ChEMBL. 12372524
Ki (binding) > 1000 nM Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand. ChEMBL. 12372524
Ki (binding) > 1000 nM Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand. ChEMBL. 12372524

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.