Detailed information for compound 1602307

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.585 | Formula: C30H32N2O5
  • H donors: 0 H acceptors: 3 LogP: 4.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC1CC(=O)N(C1=O)c1ccccc1C(=O)OCC1CCCN(C1)CCOc1ccc2c(c1)cccc2
  • InChi: 1S/C30H32N2O5/c1-21-17-28(33)32(29(21)34)27-11-5-4-10-26(27)30(35)37-20-22-7-6-14-31(19-22)15-16-36-25-13-12-23-8-2-3-9-24(23)18-25/h2-5,8-13,18,21-22H,6-7,14-17,19-20H2,1H3
  • InChiKey: DUDRPMCPFKGSHR-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
Homo sapiens cholinergic receptor, nicotinic, alpha 4 (neuronal) Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, alpha 3 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 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
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 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
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 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 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
Onchocerca volvulus Putative nachr 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cation transporter family protein cholinergic receptor, nicotinic, alpha 3 (neuronal) 505 aa 486 aa 34.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0842 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.2105 0.2105
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0842 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0201 0.2105 0.2105
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0201 0.2105 0.2105
Loa Loa (eye worm) hypothetical protein 0.0102 0.0889 0.0889
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0201 0.2105 0.2105
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0102 0.0889 0.0889
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0201 0.2105 0.2105
Schistosoma mansoni unc-13 (munc13) 0.0102 0.0889 0.0889
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0842 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0842 1 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0842 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0102 0.0889 0.0889
Brugia malayi Isocitrate dehydrogenase 0.0842 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0842 1 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0842 1 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0842 1 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0102 0.0889 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0102 0.0889 0.0889
Brugia malayi Probable isocitrate dehydrogenase 0.0102 0.0889 0.0889
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0842 1 0.5
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0201 0.2105 0.2105
Onchocerca volvulus Putative nachr subunit 0.0201 0.2105 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0201 0.2105 0.2105
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0102 0.0889 0.0889
Echinococcus multilocularis isocitrate dehydrogenase 0.0842 1 1
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0102 0.0889 0.0889
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0842 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0842 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0102 0.0889 0.0889
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0102 0.0889 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0102 0.0889 0.0889
Schistosoma mansoni isocitrate dehydrogenase 0.0102 0.0889 0.0889
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0201 0.2105 0.2105
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0842 1 1
Brugia malayi Probable isocitrate dehydrogenase 0.0102 0.0889 0.0889
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0842 1 1
Entamoeba histolytica tartrate dehydrogenase, putative 0.0102 0.0889 0.5
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0102 0.0889 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0201 0.2105 0.2105
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0102 0.0889 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0842 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0842 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0842 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0102 0.0889 0.0889
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0842 1 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0102 0.0889 0.0889

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.13 Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis ChEMBL. 22285942
IC50 (functional) = 5.17 Antagonist activity at human nAChR alpha3/beta4 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.

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