Detailed information for compound 428818

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.94 | Formula: C23H29ClN2O4
  • H donors: 0 H acceptors: 1 LogP: 3.47 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)c1cc(OCCCN2CCOCC2)ccc1OCc1ccccc1Cl)C
  • InChi: 1S/C23H29ClN2O4/c1-25(2)23(27)20-16-19(29-13-5-10-26-11-14-28-15-12-26)8-9-22(20)30-17-18-6-3-4-7-21(18)24/h3-4,6-9,16H,5,10-15,17H2,1-2H3
  • InChiKey: BXTBBNDRCZWMOV-UHFFFAOYSA-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 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
Loa Loa (eye worm) CYP4Cod1 0.0037 0.0059 0.0418
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0605 0.379 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0605 0.379 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0605 0.379 0.379
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.155 1 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.025 0.1456 0.3842
Brugia malayi Cytochrome P450 family protein 0.0037 0.0059 0.0059
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.155 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0605 0.379 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.155 1 1
Leishmania major dihydroorotate dehydrogenase 0.155 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0124 0.0627 0.4465
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.155 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.155 1 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.155 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.025 0.1456 0.1456
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.155 1 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0605 0.379 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0605 0.379 0.5
Loa Loa (eye worm) hypothetical protein 0.0222 0.1271 0.9049
Trypanosoma cruzi cytochrome P450, putative 0.0037 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0242 0.1405 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.155 1 0.5
Leishmania major cytochrome p450-like protein 0.0037 0.0059 0.0059
Brugia malayi Cytochrome P450 family protein 0.0124 0.0627 0.0627
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.155 1 1
Trypanosoma brucei cytochrome P450, putative 0.0037 0.0059 0.0059
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0605 0.379 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0605 0.379 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0605 0.379 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0605 0.379 0.379
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.025 0.1456 0.3842
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.0059 0.0418
Loa Loa (eye worm) cytochrome P450 family protein 0.0037 0.0059 0.0418
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0605 0.379 1
Brugia malayi Cytochrome P450 family protein 0.0037 0.0059 0.0059
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0605 0.379 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.155 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.155 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0037 0.0059 0.0059
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.155 1 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.155 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0037 0.0059 0.0059
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0605 0.379 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1100 nM Binding affinity to human histamine H3 receptor ChEMBL. 17498953
Ki (binding) = 1100 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.

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