Detailed information for compound 200801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 662.741 | Formula: C35H38N10O4
  • H donors: 7 H acceptors: 7 LogP: 2.1 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CNC(=O)[C@H](C1)NCc1nn[nH]n1)Cc1ccccc1
  • InChi: 1S/C35H38N10O4/c46-32-18-28(37-21-31-42-44-45-43-31)33(47)38-20-25(15-22-9-3-1-4-10-22)39-34(48)29(16-23-11-5-2-6-12-23)41-35(49)30(40-32)17-24-19-36-27-14-8-7-13-26(24)27/h1-14,19,25,28-30,36-37H,15-18,20-21H2,(H,38,47)(H,39,48)(H,40,46)(H,41,49)(H,42,43,44,45)/t25-,28+,29+,30+/m1/s1
  • InChiKey: GBUQWNAGAFHSPN-NYMHPOLGSA-N  

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 2 Starlite/ChEMBL References

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
Loa Loa (eye worm) histone deacetylase 1 0.0148 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0148 1 0.5
Trypanosoma brucei histone deacetylase 4 0.0114 0.619 0.619
Brugia malayi Histone deacetylase 1 0.0148 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0148 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0148 1 1
Schistosoma mansoni histone deacetylase 0.0148 1 1
Echinococcus granulosus histone deacetylase 7 0.0114 0.619 0.619
Echinococcus granulosus acetylcholinesterase 0.0132 0.8202 0.8202
Schistosoma mansoni histone deacetylase 4 5 0.0114 0.619 0.619
Plasmodium vivax histone deacetylase, putative 0.0114 0.619 0.619
Echinococcus multilocularis acetylcholinesterase 0.0132 0.8202 0.8202
Echinococcus granulosus acetylcholinesterase 0.0132 0.8202 0.8202
Loa Loa (eye worm) histone deacetylase 0.0114 0.619 0.619
Trichomonas vaginalis histone deacetylase, putative 0.0148 1 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0148 1 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0148 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0148 1 1
Echinococcus multilocularis acetylcholinesterase 0.0132 0.8202 0.8202
Schistosoma mansoni histone deacetylase hda2 0.0126 0.7547 0.7547
Trypanosoma cruzi histone deacetylase, putative 0.0114 0.619 0.619
Echinococcus multilocularis histone deacetylase 6 0.0114 0.619 0.619
Brugia malayi Carboxylesterase family protein 0.0132 0.8202 0.8202
Giardia lamblia Histone deacetylase 0.0148 1 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0148 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.8202 0.8202
Echinococcus multilocularis histone deacetylase 1 0.0148 1 1
Toxoplasma gondii histone deacetylase HDAC1 0.0114 0.619 0.619
Trypanosoma brucei histone deacetylase 1 0.0148 1 1
Loa Loa (eye worm) carboxylesterase 0.0132 0.8202 0.8202
Trypanosoma cruzi histone deacetylase, putative 0.0114 0.619 0.619
Trichomonas vaginalis histone deacetylase, putative 0.0148 1 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0114 0.619 0.619
Echinococcus granulosus histone deacetylase 6 0.0114 0.619 0.619
Plasmodium falciparum histone deacetylase 1 0.0148 1 1
Echinococcus multilocularis histone deacetylase 0.0114 0.619 0.619
Trypanosoma brucei histone deacetylase, putative 0.0114 0.619 0.619
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0148 1 0.5
Brugia malayi Histone deacetylase family protein 0.0114 0.619 0.619
Loa Loa (eye worm) histone deacetylase 7A 0.0114 0.619 0.619
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 0.8202 0.8202
Loa Loa (eye worm) hypothetical protein 0.0067 0.0895 0.0895
Trichomonas vaginalis histone deacetylase, putative 0.0148 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0132 0.8202 0.8202
Loa Loa (eye worm) acetylcholinesterase 1 0.0132 0.8202 0.8202
Echinococcus multilocularis histone deacetylase 7 0.0114 0.619 0.619
Schistosoma mansoni histone deacetylase 4 5 0.0114 0.619 0.619
Echinococcus granulosus histone deacetylase 0.0114 0.619 0.619
Echinococcus multilocularis histone deacetylase 6 0.0114 0.619 0.619
Toxoplasma gondii histone deacetylase HDAC2 0.0148 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0148 1 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0148 1 1
Leishmania major histone deacetylase, putative 0.0148 1 1
Plasmodium vivax histone deacetylase 1, putative 0.0148 1 1
Echinococcus granulosus histone deacetylase 6 0.0126 0.7547 0.7547
Echinococcus granulosus carboxylesterase 5A 0.0132 0.8202 0.8202
Schistosoma mansoni histone deacetylase 0.0148 1 1
Trypanosoma brucei histone deacetylase 3 0.0114 0.619 0.619
Echinococcus granulosus histone deacetylase 3 0.0148 1 1
Echinococcus multilocularis histone deacetylase 6 0.0126 0.7547 0.7547
Loa Loa (eye worm) hypothetical protein 0.0132 0.8202 0.8202
Echinococcus multilocularis histone deacetylase 3 0.0148 1 1
Entamoeba histolytica histone deacetylase, putative 0.0148 1 0.5
Brugia malayi Histone deacetylase family protein 0.0114 0.619 0.619
Leishmania major histone deacetylase, putative 0.0148 1 1
Echinococcus granulosus histone deacetylase 1 0.0148 1 1
Echinococcus granulosus histone deacetylase 6 0.0114 0.619 0.619
Plasmodium vivax histone deacetylase 2, putative 0.0114 0.619 0.619
Onchocerca volvulus Histone deacetylase 10 homolog 0.0059 0 0.5
Brugia malayi Carboxylesterase family protein 0.0132 0.8202 0.8202
Trichomonas vaginalis histone deacetylase, putative 0.0148 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.8 Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments ChEMBL. 12139452
Log Ki (binding) = 8.8 Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments ChEMBL. 12139452

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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