Detailed information for compound 1599487

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.658 | Formula: C31H40N2O7
  • H donors: 0 H acceptors: 3 LogP: 4.59 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1OC)OCCCCCN1CCCC(C1)COC(=O)c1ccccc1N1C(=O)CC(C1=O)C
  • InChi: 1S/C31H40N2O7/c1-22-19-28(34)33(30(22)35)25-13-6-5-12-24(25)31(36)40-21-23-11-10-17-32(20-23)16-7-4-8-18-39-27-15-9-14-26(37-2)29(27)38-3/h5-6,9,12-15,22-23H,4,7-8,10-11,16-21H2,1-3H3
  • InChiKey: MPGGWDXJHOKGKT-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, nicotinic, alpha 4 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Putative nachr subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160

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
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0078 0.6989 1
Loa Loa (eye worm) hypothetical protein 0.0101 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0078 0.6989 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0101 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0078 0.6989 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0078 0.6989 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0101 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0078 0.6989 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0101 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0078 0.6989 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0078 0.6989 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0078 0.6989 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0078 0.6989 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0078 0.6989 1
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0101 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0078 0.6989 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.3903 0.3903
Onchocerca volvulus Putative nachr subunit 0.0101 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0026 0 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0101 1 1
Brugia malayi Cytochrome P450 family protein 0.0055 0.3903 0.3903
Plasmodium vivax RNA helicase-1, putative 0.0078 0.6989 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.6989 0.6989
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0078 0.6989 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0078 0.6989 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0078 0.6989 0.5
Brugia malayi eukaryotic initiation factor 4A 0.0078 0.6989 0.6989
Treponema pallidum ATP-dependent RNA helicase 0.0078 0.6989 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0101 1 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0078 0.6989 0.5
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0101 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.06 Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis ChEMBL. 22285942

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.