Detailed information for compound 1597443

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.548 | Formula: C28H31NO7
  • H donors: 3 H acceptors: 4 LogP: 2.32 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.COc1ccccc1OCCNCC1CCC(O1)(c1ccccc1)c1ccccc1
  • InChi: 1S/C26H29NO3.C2H2O4/c1-28-24-14-8-9-15-25(24)29-19-18-27-20-23-16-17-26(30-23,21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,23,27H,16-20H2,1H3;(H,3,4)(H,5,6)
  • InChiKey: KLARVYJBBKSBKO-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 adrenoceptor alpha 1D Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein 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
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249

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
Schistosoma mansoni amine GPCR 0.0411 0.1017 0.1017
Onchocerca volvulus 0.0274 0 0.5
Brugia malayi Carboxylesterase family protein 0.1623 1 1
Echinococcus multilocularis acetylcholinesterase 0.1623 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0274 0 0.5
Onchocerca volvulus 0.0274 0 0.5
Loa Loa (eye worm) carboxylesterase 0.1623 1 1
Loa Loa (eye worm) hypothetical protein 0.1623 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0274 0 0.5
Onchocerca volvulus 0.0274 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1623 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1623 1 1
Echinococcus granulosus acetylcholinesterase 0.1623 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0274 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.1623 1 1
Onchocerca volvulus 0.0274 0 0.5
Onchocerca volvulus 0.0274 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0274 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.1623 1 1
Echinococcus granulosus acetylcholinesterase 0.1623 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0274 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1623 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0274 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.1623 1 1

Activities

Activity type Activity value Assay description Source Reference
Emax (functional) = 53.4 % Agonist activity at human recombinant 5HT1A receptor expressed in HeLa cells preincubated for 20 mins by [35S]GTPgammaS binding assay relative to 8-OH-DPAT ChEMBL. 22145629
Ki (binding) = 7.4 Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting ChEMBL. 22145629
Ki (binding) = 7.57 Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting ChEMBL. 22145629
Ki (binding) = 8.2 Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting ChEMBL. 22145629
Ki (binding) = 9.08 Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting ChEMBL. 22145629
pKb (functional) = 6.92 Antagonist activity at Alpha-1B receptor in Wistar rat spleen assessed as inhibition of (-)-phenylephrine-induced contraction after 30 mins ChEMBL. 22145629
pKb (functional) = 7.24 Antagonist activity at alpha1A adrenoceptor in Wistar rat prostatic vas deferens assessed as inhibition of (-)-noradrenalilne-induced contraction after 30 mins ChEMBL. 22145629
pKb (functional) = 8.09 Antagonist activity at Alpha-1D adrenoceptor in Wistar rat endothelium denuded thoracic aorta assessed as inhibition of (-)-noradrenalilne-induced contraction after 30 mins ChEMBL. 22145629

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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