Detailed information for compound 338666

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.611 | Formula: C31H32N4O2
  • H donors: 0 H acceptors: 2 LogP: 5.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2CCN(c2cc1N1CCN(CC1)C)C(=O)c1ccc(c2c1cccc2)c1cccc(n1)C
  • InChi: 1S/C31H32N4O2/c1-21-7-6-10-27(32-21)25-11-12-26(24-9-5-4-8-23(24)25)31(36)35-14-13-22-19-30(37-3)29(20-28(22)35)34-17-15-33(2)16-18-34/h4-12,19-20H,13-18H2,1-3H3
  • InChiKey: VRZFVFUNXILBIL-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 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi AT19640p 5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled 390 aa 335 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0885 0.3455 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0885 0.3455 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2267 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.2267 1 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0885 0.3455 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0885 0.3455 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.0885 0.3455 0.2732
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2267 1 1
Loa Loa (eye worm) hypothetical protein 0.0321 0.0784 0.7875
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.2267 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0885 0.3455 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.2267 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2267 1 1
Loa Loa (eye worm) hypothetical protein 0.0366 0.0995 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0885 0.3455 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.2267 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0885 0.3455 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0885 0.3455 1
Loa Loa (eye worm) hypothetical protein 0.0366 0.0995 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.2267 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0885 0.3455 1
Leishmania major dihydroorotate dehydrogenase 0.2267 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.2267 1 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0366 0.0995 0.0995
Plasmodium falciparum dihydroorotate dehydrogenase 0.2267 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0885 0.3455 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2267 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0885 0.3455 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.2267 1 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.2267 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Intrinsic activity (binding) = 0.9 Intrinsic activity for human 5-hydroxytryptamine 1D receptor ChEMBL. 16153839
Intrinsic activity (binding) = 0.9 Intrinsic activity for human 5-hydroxytryptamine 1B receptor ChEMBL. 16153839
Intrinsic activity (binding) = 0.9 Intrinsic activity for human 5-hydroxytryptamine 1B receptor ChEMBL. 16153839
Intrinsic activity (binding) = 0.9 Intrinsic activity for human 5-hydroxytryptamine 1D receptor ChEMBL. 16153839
Ki (binding) = -8.7 Binding affinity against cloned human 5-hydroxytryptamine 1B receptor ChEMBL. 16153839
Ki (binding) = -7.9 Binding affinity against cloned human 5-hydroxytryptamine 1A receptor ChEMBL. 16153839
Ki (binding) = -7.6 Binding affinity against cloned human 5-hydroxytryptamine 1D receptor ChEMBL. 16153839
Log Ki (binding) = 7.6 Binding affinity against cloned human 5-hydroxytryptamine 1D receptor ChEMBL. 16153839
Log Ki (binding) = 7.9 Binding affinity against cloned human 5-hydroxytryptamine 1A receptor ChEMBL. 16153839
Log Ki (binding) = 8.7 Binding affinity against cloned human 5-hydroxytryptamine 1B receptor ChEMBL. 16153839
Selectivity (binding) = 6 Selectivity towards human 5-hydroxytryptamine 1B receptor to that of 5-hydroxytryptamine 1A receptor ChEMBL. 16153839
Selectivity (binding) = 12 Selectivity towards human 5-hydroxytryptamine 1B receptor to that of 5-hydroxytryptamine 1D receptor ChEMBL. 16153839

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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