Detailed information for compound 957151

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.07 | Formula: C25H32ClN5O5S
  • H donors: 0 H acceptors: 4 LogP: 3.06 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(C(=O)CN(S(=O)(=O)c1ccc(c(c1)OC)OC)c1cc(ccc1Cl)N(C)C)Cc1ccn(n1)C
  • InChi: 1S/C25H32ClN5O5S/c1-7-30(16-18-12-13-29(4)27-18)25(32)17-31(22-14-19(28(2)3)8-10-21(22)26)37(33,34)20-9-11-23(35-5)24(15-20)36-6/h8-15H,7,16-17H2,1-6H3
  • InChiKey: DIQZXLPSIRCTIZ-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 hypocretin (orexin) receptor 2 Starlite/ChEMBL References
Homo sapiens hypocretin (orexin) receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum polypeptide deformylase (def) 0.1373 1 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0049 0.2428
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0524 0.3735 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0024 0.0049 0.0131
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0024 0.0049 0.0375
Schistosoma mansoni hypothetical protein 0.003 0.0091 0.0701
Echinococcus multilocularis mitogen activated protein kinase 3 0.0045 0.0201 0.2464
Echinococcus granulosus serine protein kinase ATM 0.0024 0.0049 0.0598
Trypanosoma cruzi Peptide deformylase 2, putative 0.0524 0.3735 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0045 0.0201 0.0538
Schistosoma mansoni gabp alpha 0.0064 0.0341 0.262
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0021 0.0024 0.0063
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0045 0.0201 0.0538
Schistosoma mansoni neuropeptide receptor 0.0128 0.0816 0.6273
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0024 0.0049 0.0131
Plasmodium falciparum peptide deformylase 0.1373 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0201 0.1546
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0045 0.0201 0.0538
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0044 0.0194 0.1491
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0182
Echinococcus multilocularis GA binding protein alpha chain 0.0064 0.0341 0.4177
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0045 0.0201 0.0538
Echinococcus granulosus neuropeptide receptor 0.0128 0.0816 1
Echinococcus multilocularis neuropeptide receptor 0.0128 0.0816 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0045 0.0201 0.0538
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0045 0.0201 0.0538
Brugia malayi latrophilin 2 splice variant baaae 0.003 0.0091 0.0701
Leishmania major phosphatidylinositol kinase related protein, putative 0.0018 0 0.0001
Giardia lamblia Kinase, CMGC MAPK 0.0045 0.0201 1
Trypanosoma brucei Polypeptide deformylase 1 0.0524 0.3735 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0064 0.0341 0.262
Trypanosoma brucei Peptide deformylase 2 0.0524 0.3735 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0024 0.0049 0.0375
Echinococcus granulosus mitogen activated protein kinase 0.0045 0.0201 0.2464
Loa Loa (eye worm) hypothetical protein 0.003 0.0091 0.0701
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.1373 1 0.5
Plasmodium vivax peptide deformylase, putative 0.1373 1 0.5
Toxoplasma gondii hypothetical protein 0.1373 1 1
Toxoplasma gondii FATC domain-containing protein 0.0024 0.0049 0.0049
Trichomonas vaginalis CMGC family protein kinase 0.0045 0.0201 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0524 0.3735 1
Leishmania major polypeptide deformylase-like protein, putative 0.0524 0.3735 1
Schistosoma mansoni ets-related 0.0194 0.13 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0272 0.2094
Trichomonas vaginalis CMGC family protein kinase 0.0045 0.0201 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.1373 1 0.5
Trypanosoma brucei protein kinase, putative 0.0045 0.0201 0.0538
Entamoeba histolytica hypothetical protein 0.0024 0.0049 1
Echinococcus multilocularis mitogen activated protein kinase 0.0045 0.0201 0.2464
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0018 0 0.0001
Echinococcus multilocularis serine protein kinase ATM 0.0024 0.0049 0.0598
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0045 0.0201 0.1546
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.1373 1 0.5
Echinococcus granulosus GA binding protein alpha chain 0.0064 0.0341 0.4177
Echinococcus granulosus mitogen activated protein kinase 3 0.0045 0.0201 0.2464
Trichomonas vaginalis CMGC family protein kinase 0.0045 0.0201 1
Echinococcus multilocularis G protein coupled receptor 139 0.0128 0.0816 1
Brugia malayi MAP kinase sur-1 0.0045 0.0201 0.1546
Trichomonas vaginalis CMGC family protein kinase 0.0045 0.0201 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0524 0.3735 1
Brugia malayi Ets-domain containing protein 0.0064 0.0341 0.262
Loa Loa (eye worm) fli-1 protein 0.0194 0.13 1
Brugia malayi Fli-1 protein 0.0194 0.13 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0044 0.0194 0.1491
Brugia malayi Ets-domain containing protein 0.0064 0.0341 0.262
Mycobacterium ulcerans peptide deformylase 0.1373 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0044 0.0194 0.1491
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0045 0.0201 0.0538
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.1491
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0045 0.0201 0.0201

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7 nM Antagonist activity at OX2 receptor by FLIPR ChEMBL. 19199652
IC50 (functional) = 12 nM Antagonist activity at OX1 receptor by FLIPR ChEMBL. 19199652

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.

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