Detailed information for compound 996254

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.614 | Formula: C25H42N2
  • H donors: 0 H acceptors: 0 LogP: 5.11 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN([C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C)C
  • InChi: 1S/C25H42N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h11,16-17,19-21,23H,8-10,12-15H2,1-7H3/t17-,19-,20-,21+,23-,24-,25+/m0/s1
  • InChiKey: JLDLXPZTQHZTBT-JYNQZMPESA-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 butyrylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0082 0.2597 0.2836
Mycobacterium leprae PROBABLE BRANCHED-CHAIN AMINO ACID TRANSAMINASE ILVE 0.0093 0.3059 0.5
Toxoplasma gondii hypothetical protein 0.0027 0.0389 0.0144
Schistosoma mansoni hypothetical protein 0.0164 0.5886 1
Plasmodium falciparum aminodeoxychorismate lyase 0.0027 0.0389 1
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0093 0.3059 1
Onchocerca volvulus 0.0017 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0082 0.2597 0.2597
Leishmania major branched-chain amino acid aminotransferase, putative 0.0093 0.3059 1
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0093 0.3059 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.5108 0.5579
Toxoplasma gondii Branched-chain-amino-acid aminotransferase 0.0093 0.3059 1
Loa Loa (eye worm) carboxylesterase 0.0082 0.2597 0.2836
Loa Loa (eye worm) hypothetical protein 0.0245 0.9155 1
Onchocerca volvulus Bile acid receptor homolog 0.0017 0 0.5
Brugia malayi hypothetical protein 0.0026 0.035 0.0382
Loa Loa (eye worm) hypothetical protein 0.0082 0.2597 0.2836
Echinococcus multilocularis nuclear receptor co repressor related (ncor) 0.0266 1 1
Echinococcus multilocularis muscleblind protein 0.0144 0.5108 0.5108
Echinococcus granulosus acetylcholinesterase 0.0082 0.2597 0.2597
Brugia malayi Muscleblind-like protein 0.0144 0.5108 0.5579
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.035 0.0382
Brugia malayi photoreceptor-specific nuclear receptor 0.0245 0.9155 1
Echinococcus multilocularis geminin 0.0164 0.5886 0.5886
Brugia malayi Branched-chain amino acid aminotransferase, cytosolic, putative 0.0093 0.3059 0.3342
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.2597 0.2597
Schistosoma mansoni hypothetical protein 0.0164 0.5886 1
Mycobacterium ulcerans branched-chain amino acid aminotransferase 0.0093 0.3059 1
Echinococcus granulosus geminin 0.0164 0.5886 0.5886
Leishmania major hypothetical protein, conserved 0.0027 0.0389 0.0144
Echinococcus multilocularis muscleblind protein 1 0.0144 0.5108 0.5108
Brugia malayi Carboxylesterase family protein 0.0082 0.2597 0.2836
Trichomonas vaginalis branched-chain amino acid aminotransferase, putative 0.0093 0.3059 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.2597 0.2836
Brugia malayi Carboxylesterase family protein 0.0082 0.2597 0.2836
Echinococcus granulosus acetylcholinesterase 0.0082 0.2597 0.2597
Echinococcus multilocularis acetylcholinesterase 0.0082 0.2597 0.2597
Trypanosoma brucei Aminotransferase class IV, putative 0.0027 0.0389 0.0144
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.2597 0.4411
Onchocerca volvulus Protein ultraspiracle homolog 0.0017 0 0.5
Loa Loa (eye worm) branched-chain amino acid aminotransferase 0.0093 0.3059 0.3342
Echinococcus granulosus muscleblind protein 0.0144 0.5108 0.5108
Giardia lamblia Branched-chain amino acid aminotransferase lateral transfer candidate 0.0093 0.3059 1
Entamoeba histolytica branched-chain amino acid aminotransferase, putative 0.0093 0.3059 0.5
Echinococcus multilocularis acetylcholinesterase 0.0082 0.2597 0.2597
Loa Loa (eye worm) hypothetical protein 0.0144 0.5108 0.5579
Mycobacterium tuberculosis Branched-chain amino acid transaminase IlvE 0.0093 0.3059 1
Trypanosoma cruzi Aminotransferase class IV, putative 0.0027 0.0389 1
Plasmodium vivax aminodeoxychorismate lyase, putative 0.0027 0.0389 1
Trichomonas vaginalis subgroup IIIi aminotransferase, putative 0.0093 0.3059 0.5
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0093 0.3059 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 uM Inhibition of butyrylcholinesterase ChEMBL. 18681480
IC50 (functional) = 6.8 uM Antileishmanial activity against Leishmania major ChEMBL. 18681480
IC50 (binding) = 24.2 uM Inhibition of acetylcholinesterase ChEMBL. 18681480

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania major ChEMBL23 18681480

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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