Detailed information for compound 273188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.579 | Formula: C28H34N2O7
  • H donors: 3 H acceptors: 5 LogP: 0.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)/C=C\C(=O)O.CO[C@@H]1CC[C@H](CC1)C(=O)OCC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1
  • InChi: 1S/C24H30N2O3.C4H4O4/c1-26-13-15(14-29-24(27)16-6-8-18(28-2)9-7-16)10-20-19-4-3-5-21-23(19)17(12-25-21)11-22(20)26;5-3(6)1-2-4(7)8/h3-5,10,12,16,18,20,22,25H,6-9,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,18-,20-,22-;/m1./s1
  • InChiKey: XZVRLWUAOSOJLW-IMRKONCDSA-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
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
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 462 aa 21.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
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 408 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus dual specificity mitogen activated protein 0.0154 0.0751 0.0751
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0154 0.0751 1
Brugia malayi Protein kinase domain containing protein 0.0238 0.1427 0.1465
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0062 0.0017 0.5
Trichomonas vaginalis STE family protein kinase 0.0154 0.0751 1
Trichomonas vaginalis STE family protein kinase 0.0154 0.0751 1
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0154 0.0751 1
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0062 0.0017 0.5
Schistosoma mansoni protein kinase 0.0503 0.3553 0.3541
Entamoeba histolytica protein kinase, putative 0.0062 0.0017 0.5
Loa Loa (eye worm) TK/ALK protein kinase 0.0238 0.1426 0.1419
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0062 0.0017 0.0017
Echinococcus multilocularis dual specificity mitogen activated protein 0.0154 0.0751 0.0751
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.0154 0.0751 0.0763
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.0154 0.0751 0.0739
Entamoeba histolytica protein kinase, putative 0.0062 0.0017 0.5
Plasmodium falciparum calcium-dependent protein kinase 1 0.0062 0.0017 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0062 0.0017 0.0017
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0154 0.0751 0.5
Schistosoma mansoni protein kinase 0.0154 0.0751 0.0735
Echinococcus multilocularis raf serine:threonine protein kinase 0.1307 1 1
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0062 0.0017 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0503 0.3553 0.3553
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0062 0.0017 0.0017
Plasmodium falciparum calcium-dependent protein kinase 3 0.0062 0.0017 0.5
Plasmodium falciparum calcium-dependent protein kinase 4 0.0062 0.0017 0.5
Brugia malayi Raf kinase 0.1262 0.9635 1
Giardia lamblia Kinase, STE STE20 0.0154 0.0751 0.5
Plasmodium falciparum calcium-dependent protein kinase 5 0.0062 0.0017 0.5
Trichomonas vaginalis STE family protein kinase 0.0154 0.0751 1
Loa Loa (eye worm) raf kinase 0.13 0.9941 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0062 0.0017 0.0017
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0441 0.3055 0.3061
Plasmodium vivax calcium-dependent protein kinase, putative 0.0062 0.0017 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0062 0.0017 0.0017
Schistosoma mansoni serine/threonine protein kinase 0.1307 1 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0503 0.3553 0.3553
Schistosoma mansoni protein kinase 0.0503 0.3553 0.3541
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0441 0.3055 0.3158
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0062 0.0017 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0062 0.0017 0.0017
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0742 0.5465 0.549
Loa Loa (eye worm) hypothetical protein 0.0203 0.1145 0.1137
Plasmodium falciparum calcium-dependent protein kinase 2 0.0062 0.0017 0.5
Schistosoma mansoni protein kinase 0.0503 0.3553 0.3541
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0062 0.0017 0.5
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0062 0.0017 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 6 Ability to block alpha-1 adrenergic receptor-mediated contractions of rat aorta. ChEMBL. 10052973
Kd (functional) = 7.24 Blocking 5-HT2A receptor-mediated contractions of rat tail artery ChEMBL. 10052973
pA2 (functional) = 6 Ability to block alpha-1 adrenergic receptor-mediated contractions of rat aorta. ChEMBL. 10052973
pA2 (functional) = 7.24 Blocking 5-HT2A receptor-mediated contractions of rat tail artery ChEMBL. 10052973
Specificity (functional) = 17 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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