Detailed information for compound 975634

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.543 | Formula: C22H33N7O2
  • H donors: 0 H acceptors: 4 LogP: 2.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(c1nc(C)nc2n1nc(c2c1c(C)cc(nc1C)N(C)C)C)CCOC
  • InChi: 1S/C22H33N7O2/c1-14-13-18(27(5)6)23-15(2)19(14)20-16(3)26-29-21(20)24-17(4)25-22(29)28(9-11-30-7)10-12-31-8/h13H,9-12H2,1-8H3
  • InChiKey: YAPODPFTTIJBTD-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
Rattus norvegicus Corticotropin releasing factor receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c Corticotropin releasing factor receptor 1   415 aa 394 aa 27.7 %
Onchocerca volvulus Corticotropin releasing factor receptor 1   415 aa 401 aa 30.2 %
Onchocerca volvulus Pseudouridine-5 prime-monophosphatase homolog Corticotropin releasing factor receptor 1   415 aa 401 aa 27.2 %
Loa Loa (eye worm) hypothetical protein Corticotropin releasing factor receptor 1   415 aa 359 aa 21.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Dipeptidyl peptidase 9 0.0715 0.6673 0.6673
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0715 0.6673 0.5
Loa Loa (eye worm) hypothetical protein 0.0344 0.1827 0.1363
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.097 1 1
Brugia malayi hypothetical protein 0.0371 0.218 0.1736
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0715 0.6673 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.097 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.097 1 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0715 0.6673 0.6673
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0715 0.6673 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0715 0.6673 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.097 1 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.097 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0715 0.6673 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0715 0.6673 0.6484
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0486 0.3675 0.5
Loa Loa (eye worm) hypothetical protein 0.0371 0.218 0.1736

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 133.3 nM Displacement of [125I]Tyro-rat/human CRF from CRF1 receptor in rat cortical membrane by gamma counting ChEMBL. 19361209

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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