Detailed information for compound 49700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.629 | Formula: C31H37NO6
  • H donors: 1 H acceptors: 4 LogP: 3.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OCC(=O)[C@@]12ON(C[C@@H]1CC1C2(C)CC(O)[C@H]2C1CCC1=CC(=O)C=CC21C)Cc1ccccc1
  • InChi: 1S/C31H37NO6/c1-19(33)37-18-27(36)31-22(17-32(38-31)16-20-7-5-4-6-8-20)14-25-24-10-9-21-13-23(34)11-12-29(21,2)28(24)26(35)15-30(25,31)3/h4-8,11-13,22,24-26,28,35H,9-10,14-18H2,1-3H3/t22-,24?,25?,26?,28+,29?,30?,31-/m0/s1
  • InChiKey: LYBTTZYVSKMEGW-PFCUIPIESA-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
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0146 0.1593 0.2543
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0146 0.1593 0.2543
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Schistosoma mansoni 6-phosphofructokinase 0.0188 0.2639 0.2296
Schistosoma mansoni nAChR subunit 0.0146 0.1593 0.12
Schistosoma mansoni nAChR subunit 0.0146 0.1593 0.12
Onchocerca volvulus 0.049 1 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0146 0.1593 0.12
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0146 0.1593 0.2543
Loa Loa (eye worm) ACC-1 protein 0.0146 0.1593 0.12
Echinococcus granulosus glycine receptor subunit alpha 1 0.0146 0.1593 0.2543
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0283 0.4955 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0146 0.1593 0.12
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.049 1 1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0146 0.1593 0.2543
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0283 0.4955 1
Schistosoma mansoni nAChR subunit 0.0146 0.1593 0.12
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0146 0.1593 0.12
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0146 0.1593 0.12
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0185 0.2561 0.9706
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0146 0.1593 0.2543
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0111 0.0753 0.5
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0146 0.1593 0.2543
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0188 0.2639 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0188 0.2639 1
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0146 0.1593 0.2543
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0185 0.2561 0.9706
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0146 0.1593 0.2543
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0283 0.4955 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0283 0.4955 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0146 0.1593 0.2543
Loa Loa (eye worm) LGC-31 protein 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Onchocerca volvulus 0.0188 0.2639 0.1245
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0146 0.1593 0.2543
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0146 0.1593 0.2543
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0146 0.1593 0.12
Mycobacterium ulcerans hypothetical protein 0.0111 0.0753 0.5
Giardia lamblia Hypothetical protein 0.0111 0.0753 0.5
Giardia lamblia Hypothetical protein 0.0111 0.0753 0.5
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0146 0.1593 0.2543
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0283 0.4955 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0185 0.2561 0.9706
Schistosoma mansoni nAChR subunit 0.0146 0.1593 0.12
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0146 0.1593 0.12
Echinococcus granulosus glycine receptor subunit beta 0.0146 0.1593 0.2543
Echinococcus multilocularis glycine receptor subunit beta 0.0146 0.1593 0.2543
Brugia malayi Cation transporter family protein 0.0146 0.1593 0.12
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0188 0.2639 1
Loa Loa (eye worm) ACC-1 protein 0.0146 0.1593 0.12
Brugia malayi Cation transporter family protein 0.0146 0.1593 0.12
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0188 0.2639 0.2296
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0146 0.1593 0.12
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Schistosoma mansoni nAChR subunit 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0185 0.2561 0.2214
Echinococcus multilocularis nAChR subunit 0.0146 0.1593 0.2543
Onchocerca volvulus 0.049 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 0.4955 0.472
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.049 1 1
Schistosoma mansoni nAChR subunit 0.0146 0.1593 0.12
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0188 0.2639 0.4864
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Onchocerca volvulus Putative nachr subunit 0.0283 0.4955 0.4
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0185 0.2561 0.9706
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0146 0.1593 0.12
Echinococcus granulosus nAChR subunit 0.0146 0.1593 0.2543
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0146 0.1593 0.12
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0146 0.1593 0.12
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0283 0.4955 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0146 0.1593 0.12
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0146 0.1593 0.12
Schistosoma mansoni nAChR subunit 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Echinococcus granulosus glycine receptor subunit beta 0.0146 0.1593 0.2543
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0146 0.1593 0.12
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0146 0.1593 0.12
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0146 0.1593 0.12
Onchocerca volvulus 0.049 1 1
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0283 0.4955 0.472
Brugia malayi excitatory GABA receptor EXP-1A 0.0146 0.1593 0.12
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0111 0.0753 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0188 0.2639 0.4864
Echinococcus granulosus glycine receptor subunit alpha 1 0.0146 0.1593 0.2543
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0283 0.4955 0.472
Loa Loa (eye worm) hypothetical protein 0.0108 0.0675 0.024
Echinococcus granulosus glycine receptor subunit alpha 1 0.0146 0.1593 0.2543
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0146 0.1593 0.12
Echinococcus multilocularis glycine receptor subunit beta 0.0146 0.1593 0.2543
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.049 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0188 0.2639 1
Loa Loa (eye worm) hypothetical protein 0.049 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0146 0.1593 0.12
Loa Loa (eye worm) hypothetical protein 0.0423 0.8359 0.8283

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 69 Topical antiinflammatory activity in mice, expressed as potency was determined ChEMBL. 7154010

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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