Detailed information for compound 1106861

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.549 | Formula: C28H30N2O3
  • H donors: 1 H acceptors: 2 LogP: 3.8 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1CN1CCC(=O)C(C1)C(c1ccccc1)c1ccccc1)NC(=O)C
  • InChi: 1S/C28H30N2O3/c1-20(31)29-24-13-14-27(33-2)23(17-24)18-30-16-15-26(32)25(19-30)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,25,28H,15-16,18-19H2,1-2H3,(H,29,31)
  • InChiKey: KSPUFTHRXQCPKQ-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 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
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.2334 0.1426
Echinococcus granulosus mitogen activated protein kinase 3 0.0101 0.5518 0.8328
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0107 0.5963 0.4884
Echinococcus multilocularis mitogen activated protein kinase 0.0101 0.5518 0.8328
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0101 0.5518 0.5096
Trypanosoma brucei protein kinase, putative 0.0101 0.5518 0.5096
Leishmania major cytochrome p450-like protein 0.0137 0.8582 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0114 0.6625 0.632
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.2334 0.3523
Giardia lamblia Kinase, CMGC MAPK 0.0101 0.5518 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0101 0.5518 0.8328
Loa Loa (eye worm) cytochrome P450 family protein 0.0137 0.8582 0.8203
Brugia malayi Cytochrome P450 family protein 0.0137 0.8582 0.815
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0114 0.6625 0.6869
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.162 0.2446
Loa Loa (eye worm) cytochrome P450 0.0075 0.3265 0.1464
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0114 0.6625 1
Brugia malayi cytochrome P450 0.0075 0.3265 0.1214
Trypanosoma brucei cytochrome P450, putative 0.0137 0.8582 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0101 0.5518 0.5096
Schistosoma mansoni cytochrome P450 0.0075 0.3265 0.3285
Echinococcus multilocularis 0.0075 0.3265 0.4928
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0114 0.6625 1
Trichomonas vaginalis CMGC family protein kinase 0.0101 0.5518 0.5
Leishmania major cytochrome p450-like protein 0.0075 0.3265 0.149
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.162 0.2446
Echinococcus granulosus cytochrome P450 2K1 0.0075 0.3265 0.4928
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0101 0.5518 0.5096
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0101 0.5518 0.5096
Loa Loa (eye worm) cytochrome P450 family protein 0.0154 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0075 0.3265 0.5
Loa Loa (eye worm) CYP4Cod1 0.0137 0.8582 0.8203
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.2334 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0101 0.5518 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0075 0.3265 0.149
Echinococcus granulosus mitogen activated protein kinase 0.0101 0.5518 0.8328
Brugia malayi Cytochrome P450 family protein 0.0075 0.3265 0.1214
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0114 0.6625 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0075 0.3265 0.149
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0114 0.6625 1
Leishmania major cytochrome p450-like protein 0.0075 0.3265 0.149
Schistosoma mansoni hypothetical protein 0.0075 0.3265 0.3285
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0075 0.3265 0.149
Trichomonas vaginalis CMGC family protein kinase 0.0101 0.5518 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0101 0.5518 0.5096
Trypanosoma cruzi cytochrome P450, putative 0.0137 0.8582 1
Trichomonas vaginalis CMGC family protein kinase 0.0101 0.5518 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0137 0.8582 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0114 0.6625 0.5598
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.2334 0.3523
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.5518 0.7787
Loa Loa (eye worm) cytochrome P450 family protein 0.0137 0.8582 0.8203
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0101 0.5518 0.5096
Brugia malayi MAP kinase sur-1 0.0101 0.5518 0.4153
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0075 0.3265 0.149
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.2334 0.0285
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0075 0.3265 0.149
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0137 0.8582 1
Trichomonas vaginalis CMGC family protein kinase 0.0101 0.5518 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0101 0.5518 0.432
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0114 0.6625 0.632
Mycobacterium leprae putative cytochrome p450 0.0075 0.3265 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0101 0.5518 0.5096
Brugia malayi Cytochrome P450 family protein 0.0137 0.8582 0.815

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Displacement of [125I]BH-SP from human tachykinin NK1 receptor expressed in IM9 cells 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.

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