Detailed information for compound 84207

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.438 | Formula: C22H25NO5
  • H donors: 2 H acceptors: 2 LogP: 3.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(oc2c(c1=O)ccc(c2)OCC(CNC(C)C)O)c1ccccc1
  • InChi: 1S/C22H25NO5/c1-14(2)23-12-16(24)13-27-17-9-10-18-19(11-17)28-21(22(26-3)20(18)25)15-7-5-4-6-8-15/h4-11,14,16,23-24H,12-13H2,1-3H3
  • InChiKey: RVZDTYTTWWYWKG-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
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0329 0.8459 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.2021 0.1721
Brugia malayi vesicular acetylcholine transporter unc-17 0.023 0.5641 0.5322
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0329 0.8459 0.8346
Echinococcus granulosus serotonin transporter 0.0329 0.8459 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.2021 0.1721
Echinococcus multilocularis vesicular acetylcholine transporter 0.023 0.5641 0.6377
Schistosoma mansoni hypothetical protein 0.0103 0.2021 0.1721
Loa Loa (eye worm) hypothetical protein 0.0383 1 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0103 0.2021 0.1721
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.2021 0.1721
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.023 0.5641 0.5322
Schistosoma mansoni sodium/chloride dependent transporter 0.0329 0.8459 1
Schistosoma mansoni vesicular acetylcholine transporter 0.023 0.5641 0.6377
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.2021 0.1721
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.023 0.5641 0.6377
Trypanosoma brucei C-8 sterol isomerase, putative 0.0383 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.2021 1
Echinococcus granulosus General substrate transporter 0.0088 0.1609 0.1192
Loa Loa (eye worm) solute carrier family 6 member 4 0.0329 0.8459 0.8346
Schistosoma mansoni glucose transport protein 0.0103 0.2021 0.1721
Schistosoma mansoni glucose transport protein 0.0103 0.2021 0.1721
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.2021 0.1721
Loa Loa (eye worm) hypothetical protein 0.0329 0.8459 0.8346
Loa Loa (eye worm) hypothetical protein 0.0196 0.4667 0.4277
Echinococcus granulosus vesicular acetylcholine transporter 0.023 0.5641 0.6377
Plasmodium falciparum hexose transporter 0.0103 0.2021 1
Schistosoma mansoni glucose transport protein 0.0103 0.2021 0.1721
Toxoplasma gondii facilitative glucose transporter GT1 0.0103 0.2021 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0056 0.0682 0.5
Echinococcus multilocularis serotonin transporter 0.0329 0.8459 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0103 0.2021 0.1721
Loa Loa (eye worm) hypothetical protein 0.0329 0.8459 0.8346
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0103 0.2021 0.1721
Plasmodium vivax hexose transporter 0.0103 0.2021 1
Loa Loa (eye worm) sugar transporter 0.0103 0.2021 0.1437
Treponema pallidum sodium- and chloride- dependent transporter 0.0329 0.8459 0.5
Loa Loa (eye worm) hypothetical protein 0.0329 0.8459 0.8346
Echinococcus multilocularis General substrate transporter 0.0088 0.1609 0.1192
Onchocerca volvulus 0.0329 0.8459 1
Loa Loa (eye worm) serotonin transporter b 0.0329 0.8459 0.8346
Brugia malayi Sugar transporter family protein 0.0103 0.2021 0.1437
Loa Loa (eye worm) norepinephrine transporter 0.0329 0.8459 0.8346
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0383 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0383 1 1

Activities

Activity type Activity value Assay description Source Reference
Decrease (functional) 0 % % decrease in adrenal epinephrine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 35 mg/kg dose perorally; NA is not available ChEMBL. 2909730
Decrease (functional) 0 % % decrease in adrenal epinephrine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 75 mg/kg dose perorally; NA is not available ChEMBL. 2909730
Decrease (functional) 0 % % decrease in adrenal epinephrine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 150 mg/kg dose perorally; NA is not available ChEMBL. 2909730
Decrease (functional) = 7 % % decrease in heart 5-HT in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 35 mg/kg dose perorally ChEMBL. 2909730
Decrease (functional) = 12 % % decrease in hypothalamus norepinephrine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 35 mg/kg dose perorally ChEMBL. 2909730
Decrease (functional) = 16 % % decrease in hypothalamus norepinephrine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 75 mg/kg dose perorally ChEMBL. 2909730
Decrease (functional) = 26 % % decrease in hypothalamus dopamine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 75 mg/kg dose perorally ChEMBL. 2909730
Decrease (functional) = 28 % % decrease in hypothalamus norepinephrine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 150 mg/kg dose perorally ChEMBL. 2909730
Decrease (functional) = 29 % % decrease in hypothalamus dopamine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 35 mg/kg dose perorally ChEMBL. 2909730
Decrease (functional) = 29 % % decrease in heart 5-HT in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 75 mg/kg dose perorally; *value significantly different was control. ChEMBL. 2909730
Decrease (functional) = 37 % % decrease in heart 5-HT in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 150 mg/kg dose perorally ChEMBL. 2909730
Decrease (functional) = 37 % % decrease in hypothalamus 5-HT in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 150 mg/kg dose perorally ChEMBL. 2909730
Decrease (functional) = 55 % % decrease in heart norepinephrine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 35 mg/kg dose perorally ChEMBL. 2909730
Decrease (functional) = 61 % % decrease in heart norepinephrine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 75 mg/kg dose perorally ChEMBL. 2909730
Decrease (functional) = 70 % % decrease in heart norepinephrine in anesthetized spontaneously hypertensive rats(SHR) at 5 hours after administration of 150 mg/kg dose perorally ChEMBL. 2909730
Decrease in Systolic blood pressure (functional) NA 0 % Compound was evaluated for systolic blood pressure (SBP) in anesthetized spontaneously hypertensive rats(SHR) at 7.5 hours after administration of 75 mg/kg dose intravenously; NS is not statstically significant ChEMBL. 2909730
Systolic blood pressure (functional) = 0 Compound was evaluated for systolic blood pressure (SBP) in anesthetized spontaneously hypertensive rats(SHR) before administration of 35 mg/kg dose perorally ChEMBL. 2909730
Systolic blood pressure (functional) = 4 Systolic blood pressure (SBP) in anesthetized spontaneously hypertensive rats (SHR) before administration of 75 mg/kg dose perorally. ChEMBL. 2909730
Systolic blood pressure (functional) = 16 Compound was evaluated for systolic blood pressure (SBP) in anesthetized spontaneously hypertensive rats(SHR) before administration of 150 mg/kg dose perorally ChEMBL. 2909730
Systolic blood pressure (functional) = 194 Systolic blood pressure (SBP) in anesthetized spontaneously hypertensive rats (SHR) before administration of 75 mg/kg dose perorally. ChEMBL. 2909730

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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