Detailed information for compound 273208

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.553 | Formula: C27H32N2O6
  • H donors: 3 H acceptors: 5 LogP: 1.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CC(=C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)COC(=O)C1CCCCC1.OC(=O)/C=C\C(=O)O
  • InChi: 1S/C23H28N2O2.C4H4O4/c1-25-13-15(14-27-23(26)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(12-24-20)11-21(19)25;5-3(6)1-2-4(7)8/h5,8-10,12,16,19,21,24H,2-4,6-7,11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,21-;/m1./s1
  • InChiKey: AVNXWQZJFSHCGO-KDLMIJKQSA-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 Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   471 aa 422 aa 27.5 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0031 1 0.5
Trypanosoma brucei prostaglandin f synthase 0.0031 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Entamoeba histolytica aldose reductase, putative 0.0031 1 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0031 1 0.5
Schistosoma mansoni pol-related 0.0031 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0031 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 1 0.5
Echinococcus granulosus aldo keto reductase 0.0031 1 1
Echinococcus multilocularis aldo keto reductase 0.0031 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0031 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0031 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0031 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0031 1 0.5
Echinococcus granulosus aldo keto reductase 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Entamoeba histolytica aldose reductase, putative 0.0031 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Echinococcus multilocularis aldo keto reductase 0.0031 1 1
Trypanosoma cruzi aldo-keto reductase 0.0031 1 0.5
Giardia lamblia Aldose reductase 0.0031 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Schistosoma mansoni aldo-keto reductase 0.0031 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0031 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Schistosoma mansoni aldo-keto reductase 0.0031 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0031 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0031 1 0.5
Echinococcus granulosus hypothetical protein 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Leishmania major aldo-keto reductase-like protein 0.0031 1 0.5
Echinococcus granulosus aldo keto reductase 0.0031 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0031 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Onchocerca volvulus 0.0031 1 0.5
Onchocerca volvulus 0.0031 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0031 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0031 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0031 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0031 1 0.5
Entamoeba histolytica aldose reductase, putative 0.0031 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Loa Loa (eye worm) oxidoreductase 0.0031 1 0.5
Onchocerca volvulus 0.0031 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Giardia lamblia Aldose reductase 0.0031 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Onchocerca volvulus 0.0031 1 0.5
Onchocerca volvulus 0.0031 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0031 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0031 1 0.5
Leishmania major prostaglandin f synthase, putative 0.0031 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0031 1 1
Echinococcus multilocularis aldo keto reductase 0.0031 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0031 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0031 1 1
Toxoplasma gondii aldose reductase, putative 0.0031 1 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0031 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 5.89 Ability to block alpha-1 adrenergic receptor-mediated contractions of rat aorta. ChEMBL. 10052973
Kd (functional) = 7.4 Blocking 5-HT2A receptor-mediated contractions of rat tail artery ChEMBL. 10052973
pA2 (functional) = 5.89 Ability to block alpha-1 adrenergic receptor-mediated contractions of rat aorta. ChEMBL. 10052973
pA2 (functional) = 7.4 Blocking 5-HT2A receptor-mediated contractions of rat tail artery ChEMBL. 10052973
Specificity (functional) = 32 Specificity towards 5-HT2A receptor to that of alpha-1 adrenoceptor. ChEMBL. 10052973

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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