Detailed information for compound 1030731

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 321.244 | Formula: C17H18Cl2N2
  • H donors: 1 H acceptors: 1 LogP: 4.46 Rotable bonds: 0 Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=CC2CC(C1)c1c(C2)nc2c(c1N)ccc(c2)Cl.Cl
  • InChi: 1S/C17H17ClN2.ClH/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19;/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20);1H
  • InChiKey: PIFZZHUTNUAVBT-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 butyrylcholinesterase Starlite/ChEMBL References
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Bos taurus Acetylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative 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 acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Bos taurus Carboxylesterase family protein Acetylcholinesterase   613 aa 491 aa 26.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr by FRET assay ChEMBL. 24568372
IC50 (binding) Inhibition of bovine erythrocyte AChE after 45 mins ChEMBL. 17154513
IC50 (binding) = 0.69 nM Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry ChEMBL. 22185619
IC50 (binding) = 0.78 nM Inhibitory concentration against Acetylcholinesterase from human erythrocytes ChEMBL. 15771413
IC50 (binding) = 0.78 nM Inhibition of human erythrocyte AChE ChEMBL. 17154513
IC50 (binding) = 1.07 nM Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method ChEMBL. 24568372
IC50 (binding) = 4.23 nM Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes ChEMBL. 15771413
IC50 (binding) = 4.23 nM Inhibition of bovine erythrocyte AChE ChEMBL. 17154513
IC50 (binding) = 175 nM Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry ChEMBL. 22185619
IC50 (binding) = 181 nM Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method ChEMBL. 24568372
IC50 (binding) = 236 nM Inhibitory concentration against Butyrylcholinesterase from human erythrocytes ChEMBL. 15771413
IC50 (binding) = 236 nM Inhibition of human serum BChE ChEMBL. 17154513
IC50 (functional) = 300 nM Antitrypanosomal activity against Trypanosoma brucei 427 ChEMBL. 21315611
IC50 (functional) = 0.61 uM Trypanocidal activity against bloodstream form of Trypanosoma brucei 427 after 48 hrs ChEMBL. 21315611
IC90 (functional) = 2.94 uM Trypanocidal activity against bloodstream form of Trypanosoma brucei 427 after 48 hrs ChEMBL. 21315611
Inhibition (binding) Inhibition of amyloid beta-42 (unknown origin) aggregation assessed as amyloid fibril formation at 10 uM after 24 hrs by thioflavin T fluorescence method ChEMBL. 24568372
Inhibition (binding) Inhibition of human recombinant BACE-1 using panvera peptide as substrate at 5 uM preincubated for 60 mins prior substrate addition measured after 60 mins by spectrofluorimetry ChEMBL. 22185619
Inhibition (binding) Inhibition of aggregation of tau protein (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as amyloid fibril formation at 10 uM after 24 hrs by thioflavin S fluorescence method ChEMBL. 24568372
Inhibition (binding) Inhibition of aggregation of amyloid beta-42 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as amyloid fibril formation at 10 uM after 24 hrs by thioflavin S fluorescence method ChEMBL. 24568372
Inhibition (binding) = 17.1 % Inhibition of human recombinant AChE-induced Abeta1-40 aggregation at 100 uM by thioflavin T fluorescence method ChEMBL. 22185619
Inhibition (binding) = 17.1 % Inhibition of human recombinant AChE-mediated amyloid beta-40 aggregation assessed as amyloid fibril formation at 100 uM after 24 hrs by thioflavin T fluorescence method ChEMBL. 24568372
Inhibition (functional) = 59.2 % Ex-vivo inhibition of AChE in OF1 mouse brain at 10 umol/kg, ip after 20 mins ChEMBL. 22185619
Inhibition (binding) = 69 % Inhibition of bovine AChE-induced coumarin-tagged PrP106-126 aggregation at 100 uM after 48 hrs by fluorescence microscopy ChEMBL. 22185619
Ki (binding) = 33 pM Binding affinity to human AChE ChEMBL. 17154513

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei ChEMBL23 21315611
Trypanosoma brucei gambiense 21315611

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

4 literature references were collected for this gene.

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