Detailed information for compound 428821

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.548 | Formula: C25H34N2O4
  • H donors: 0 H acceptors: 1 LogP: 4.03 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1COc1ccc(cc1C(=O)N(C)C)OCCCN1CCCCC1
  • InChi: 1S/C25H34N2O4/c1-26(2)25(28)22-18-21(30-17-9-16-27-14-7-4-8-15-27)12-13-24(22)31-19-20-10-5-6-11-23(20)29-3/h5-6,10-13,18H,4,7-9,14-17,19H2,1-3H3
  • InChiKey: VENXBZSBSZLMHU-UHFFFAOYSA-N  

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 histamine receptor H3 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
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.153 1 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0597 0.3798 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.1207 0.9051
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.153 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0597 0.3798 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.153 1 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.153 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.153 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.153 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0597 0.3798 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0597 0.3798 1
Leishmania major dihydroorotate dehydrogenase 0.153 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0597 0.3798 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.153 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0597 0.3798 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.153 1 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.153 1 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0234 0.1383 0.364
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0597 0.3798 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0597 0.3798 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.153 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0597 0.3798 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0234 0.1383 0.364
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0597 0.3798 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.1334 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0597 0.3798 0.3798
Schistosoma mansoni dihydroorotate dehydrogenase 0.153 1 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.153 1 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.0597 0.3798 0.3798
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0234 0.1383 0.1383
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0597 0.3798 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.153 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12 nM Binding affinity to human histamine H3 receptor ChEMBL. 17498953
Ki (binding) = 12 nM Binding affinity to human histamine H3 receptor ChEMBL. 17498953

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.

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