Detailed information for compound 41478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 301.766 | Formula: C14H20ClNO4
  • H donors: 2 H acceptors: 2 LogP: 1.66 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CCNCC(COc1ccccc1Cl)O
  • InChi: 1S/C14H20ClNO4/c1-2-19-14(18)7-8-16-9-11(17)10-20-13-6-4-3-5-12(13)15/h3-6,11,16-17H,2,7-10H2,1H3
  • InChiKey: BIPINQODLSKCQG-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
Cavia porcellus Beta-2 adrenergic receptor Starlite/ChEMBL References
Cavia porcellus Beta-1 adrenergic receptor 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 Beta-2 adrenergic receptor   418 aa 366 aa 33.1 %
Onchocerca volvulus Phospholipase d-related homolog Beta-2 adrenergic receptor   418 aa 385 aa 22.9 %
Echinococcus granulosus orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Beta-2 adrenergic receptor   418 aa 341 aa 25.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Beta-2 adrenergic receptor   418 aa 346 aa 33.5 %
Schistosoma mansoni biogenic amine (5HT) receptor Beta-2 adrenergic receptor   418 aa 366 aa 31.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Beta-2 adrenergic receptor   418 aa 385 aa 33.5 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 338 aa 19.5 %
Loa Loa (eye worm) hypothetical protein Beta-2 adrenergic receptor   418 aa 360 aa 23.3 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 352 aa 28.1 %
Echinococcus multilocularis orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.3 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 348 aa 19.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) thymidylate synthase 0.0488 0.5 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0488 0.5 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0488 0.5 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0488 0.5 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0488 0.5 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0488 0.5 0.5
Onchocerca volvulus 0.0488 0.5 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0488 0.5 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0488 0.5 0.5
Echinococcus multilocularis thymidylate synthase 0.0488 0.5 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0488 0.5 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0488 0.5 0.5
Echinococcus granulosus thymidylate synthase 0.0488 0.5 0.5
Mycobacterium ulcerans thymidylate synthase 0.0488 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Cardio selectivity (binding) = 6 Cardioselectivity expressed as antilog of pA2 (atria)-pA2 (trachea). ChEMBL. 6130153
Kd (binding) = 6.6 In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea. ChEMBL. 6130153
Kd (binding) = 7.4 In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria. ChEMBL. 6130153
Kd (functional) > 60 The compound was tested in vivo for its ability to block Beta-1 adrenergic receptor ChEMBL. 6130153
pA2 (binding) = 6.6 In vitro ability to block beta-2 adrenergic receptor in guinea pig trachea. ChEMBL. 6130153
pA2 (binding) = 7.4 In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria. ChEMBL. 6130153
pA2 (functional) > 60 The compound was tested in vivo for its ability to block Beta-1 adrenergic receptor ChEMBL. 6130153

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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