Detailed information for compound 1884754

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 700.65 | Formula: C39H39Cl2N3O5
  • H donors: 4 H acceptors: 6 LogP: 8.86 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC1=CC2CC(C1)c1c(C2)nc2c(c1NCCCCCCCNC(=O)c1cc(O)c3c(c1)C(=O)c1c(C3=O)c(O)ccc1)ccc(c2)Cl.Cl
  • InChi: 1S/C39H38ClN3O5.ClH/c1-21-14-22-16-23(15-21)33-30(17-22)43-29-20-25(40)10-11-26(29)36(33)41-12-5-3-2-4-6-13-42-39(48)24-18-28-35(32(45)19-24)38(47)34-27(37(28)46)8-7-9-31(34)44;/h7-11,14,18-20,22-23,44-45H,2-6,12-13,15-17H2,1H3,(H,41,43)(H,42,48);1H
  • InChiKey: NXOOKOSMJLMBBY-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus acetylcholinesterase 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 multilocularis 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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A 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 japonicum Acetylcholinesterase 1 precursor, putative 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
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
Echinococcus granulosus carboxylesterase 5A 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 granulosus acetylcholinesterase 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0238 0.3382 0.3382
Brugia malayi Carboxylesterase family protein 0.0246 0.3559 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.3559 1
Echinococcus granulosus acetylcholinesterase 0.0246 0.3559 1
Loa Loa (eye worm) hypothetical protein 0.0238 0.3382 0.9503
Brugia malayi Trypsin family protein 0.0238 0.3382 0.9503
Brugia malayi Carboxylesterase family protein 0.0246 0.3559 1
Loa Loa (eye worm) hypothetical protein 0.0238 0.3382 0.9503
Loa Loa (eye worm) acetylcholinesterase 1 0.0246 0.3559 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0093 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.3559 1
Echinococcus granulosus carboxylesterase 5A 0.0246 0.3559 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0246 0.3559 0.3559
Loa Loa (eye worm) carboxylesterase 0.0246 0.3559 1
Onchocerca volvulus 0.0238 0.3382 1
Echinococcus granulosus acetylcholinesterase 0.0246 0.3559 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0093 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0246 0.3559 1
Onchocerca volvulus 0.0208 0.2671 0.7897
Trypanosoma cruzi hypothetical protein, conserved 0.0093 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0246 0.3559 1
Toxoplasma gondii kringle domain-containing protein 0.0093 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0238 0.3382 0.3382
Echinococcus multilocularis acetylcholinesterase 0.0246 0.3559 1
Leishmania major hypothetical protein, conserved 0.0093 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.18 nM Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method ChEMBL. 24568372
IC50 (binding) = 1460 nM Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method ChEMBL. 24568372
Inhibition (binding) Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate at 1 uM preincubated for 1 hr by FRET assay ChEMBL. 24568372
Inhibition (binding) = 40.6 % 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) = 52 % 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) = 52.5 % 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 (binding) = 63.2 % 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

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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