Detailed information for compound 185336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.468 | Formula: C22H28N2O5
  • H donors: 3 H acceptors: 3 LogP: 2.86 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCc1ccc2c(c1)OCO2)NCC(c1ccc(c(c1)C(=O)N(C)C)O)O
  • InChi: 1S/C22H28N2O5/c1-14(4-5-15-6-9-20-21(10-15)29-13-28-20)23-12-19(26)16-7-8-18(25)17(11-16)22(27)24(2)3/h6-11,14,19,23,25-26H,4-5,12-13H2,1-3H3
  • InChiKey: VGHUGWWPTIFURX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0153 0.1608 0.1608
Echinococcus granulosus BC026374 protein S09 family 0.0153 0.1608 0.1608
Leishmania major histone deacetylase, putative 0.0029 0.0228 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0904 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0153 0.1608 0.1608
Mycobacterium ulcerans carboxylesterase, LipT 0.0153 0.1608 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.1608 0.1608
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0153 0.1608 0.1608
Echinococcus granulosus acetylcholinesterase 0.0904 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.1608 0.1608
Schistosoma mansoni acetylcholinesterase 0.0153 0.1608 0.1608
Loa Loa (eye worm) hypothetical protein 0.0054 0.0504 0.0504
Echinococcus granulosus histone deacetylase 7 0.0029 0.0228 0.0228
Leishmania major histone deacetylase, putative 0.0029 0.0228 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0054 0.0504 0.0504
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0153 0.1608 0.1608
Loa Loa (eye worm) hypothetical protein 0.0274 0.2957 0.2957
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.0411 0.4496 0.4496
Echinococcus granulosus para nitrobenzyl esterase 0.0153 0.1608 0.1608
Trichomonas vaginalis spcc417.12 protein, putative 0.0153 0.1608 1
Plasmodium vivax histone deacetylase, putative 0.0029 0.0228 1
Trypanosoma brucei histone deacetylase 4 0.0029 0.0228 1
Schistosoma mansoni histone deacetylase hda2 0.0034 0.0278 0.0278
Brugia malayi Carboxylesterase family protein 0.0904 1 1
Echinococcus granulosus carboxylesterase 5A 0.0904 1 1
Echinococcus granulosus histone deacetylase 6 0.0034 0.0278 0.0278
Loa Loa (eye worm) histone deacetylase 7A 0.0029 0.0228 0.0228
Trypanosoma cruzi histone deacetylase, putative 0.0029 0.0228 1
Brugia malayi Carboxylesterase family protein 0.0153 0.1608 0.1608
Loa Loa (eye worm) hypothetical protein 0.0153 0.1608 0.1608
Brugia malayi amidase 0.0054 0.0504 0.0504
Echinococcus granulosus neuroligin 0.0153 0.1608 0.1608
Echinococcus multilocularis carboxylesterase 5A 0.0904 1 1
Loa Loa (eye worm) carboxylesterase 0.0153 0.1608 0.1608
Brugia malayi Histone deacetylase family protein 0.0029 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.0904 1 1
Onchocerca volvulus 0.0153 0.1608 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0153 0.1608 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0153 0.1608 1
Brugia malayi Carboxylesterase family protein 0.0153 0.1608 0.1608
Loa Loa (eye worm) hypothetical protein 0.0153 0.1608 0.1608
Schistosoma mansoni neuroligin 3 (S09 family) 0.0153 0.1608 0.1608
Schistosoma mansoni histone deacetylase 4 5 0.0029 0.0228 0.0228
Loa Loa (eye worm) carboxylesterase 0.0904 1 1
Loa Loa (eye worm) histone deacetylase 0.0029 0.0228 0.0228
Echinococcus granulosus histone deacetylase 6 0.0029 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.0274 0.2957 0.2957
Loa Loa (eye worm) hypothetical protein 0.0904 1 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0075 0.0737 0.0737
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0274 0.2957 0.2957
Giardia lamblia Histone deacetylase 0.0009 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0153 0.1608 0.1608
Loa Loa (eye worm) hypothetical protein 0.0025 0.018 0.018
Schistosoma mansoni amidase 0.0054 0.0504 0.0504
Plasmodium falciparum histone deacetylase, putative 0.0029 0.0228 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.1608 0.1608
Trypanosoma cruzi histone deacetylase, putative 0.0029 0.0228 1
Toxoplasma gondii histone deacetylase HDAC1 0.0029 0.0228 1
Brugia malayi NNMT/PNMT/TEMT family protein 0.0274 0.2957 0.2957
Trypanosoma brucei histone deacetylase 3 0.0029 0.0228 1
Onchocerca volvulus 0.0153 0.1608 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0153 0.1608 0.1608
Echinococcus multilocularis neuroligin 0.0153 0.1608 0.1608
Plasmodium falciparum histone deacetylase 2 0.0029 0.0228 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0054 0.0504 0.0504
Loa Loa (eye worm) carboxylesterase 0.0153 0.1608 0.1608
Echinococcus multilocularis histone deacetylase 6 0.0029 0.0228 0.0228
Trypanosoma cruzi histone deacetylase, putative 0.0029 0.0228 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0153 0.1608 0.1608
Mycobacterium tuberculosis Carboxylesterase LipT 0.0153 0.1608 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0153 0.1608 0.1608
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0153 0.1608 0.1608
Onchocerca volvulus 0.0153 0.1608 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0153 0.1608 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0029 0.0228 0.0228
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0904 1 1
Brugia malayi Carboxylesterase family protein 0.0153 0.1608 0.1608
Echinococcus granulosus fatty acid amide hydrolase 1 0.0054 0.0504 0.0504
Onchocerca volvulus 0.0153 0.1608 1
Echinococcus multilocularis histone deacetylase 0.0029 0.0228 0.0228
Entamoeba histolytica histone deacetylase, putative 0.0009 0 0.5
Echinococcus granulosus histone deacetylase 6 0.0029 0.0228 0.0228
Brugia malayi hypothetical protein 0.0153 0.1608 0.1608
Echinococcus multilocularis histone deacetylase 6 0.0034 0.0278 0.0278
Trypanosoma brucei histone deacetylase, putative 0.0029 0.0228 1
Loa Loa (eye worm) hypothetical protein 0.002 0.013 0.013
Echinococcus granulosus histone deacetylase 0.0029 0.0228 0.0228
Echinococcus multilocularis histone deacetylase 6 0.0029 0.0228 0.0228
Onchocerca volvulus 0.0153 0.1608 1
Plasmodium vivax histone deacetylase 2, putative 0.0029 0.0228 1
Echinococcus granulosus acetylcholinesterase 0.0904 1 1
Brugia malayi Carboxylesterase family protein 0.0153 0.1608 0.1608
Echinococcus multilocularis acetylcholinesterase 0.0904 1 1
Schistosoma mansoni gliotactin 0.0153 0.1608 0.1608
Loa Loa (eye worm) hypothetical protein 0.0153 0.1608 0.1608
Brugia malayi Histone deacetylase family protein 0.0029 0.0228 0.0228
Echinococcus multilocularis acetylcholinesterase 0.0904 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0054 0.0504 0.0504
Echinococcus multilocularis histone deacetylase 7 0.0029 0.0228 0.0228
Schistosoma mansoni fatty-acid amide hydrolase 0.0054 0.0504 0.0504

Activities

Activity type Activity value Assay description Source Reference
BP decrease (functional) = 22 mmHg Antihypertensive activity in spontaneously hypertensive rats(SHR) at 50 mg/kg peroral dose after 4 h, expressed as decrease in systolic blood pressure ChEMBL. 6115059
BP decrease (functional) = 24 mmHg Antihypertensive activity in spontaneously hypertensive rats(SHR) at 50 mg/kg peroral dose after 1 h, expressed as decrease in systolic blood pressure ChEMBL. 6115059
pA2 (functional) = 5.06 spasmolytic activity in isolated guinea pig ileum preparation;- log KB; (Bacl2) ChEMBL. 6115059
pA2 (binding) = 5.46 In vitro blocking activity against alpha adrenergic receptor, isolated from rabbit aortic strip ChEMBL. 6115059
pA2 (binding) = 7.21 In vitro blocking activity against beta adrenergic receptor, isolated from guinea pig atria ChEMBL. 6115059
Ratio (binding) = 56 Ratio of pA2 for beta-adrenergic receptor to that of alpha-adrenergic receptor ChEMBL. 6115059

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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