Detailed information for compound 1849050

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 668.31 | Formula: C40H50ClN5O2
  • H donors: 4 H acceptors: 3 LogP: 9.94 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CCCNC(=O)c1ccccc1Nc1cccc(c1C)C)NCCCCCCCCNc1c2CCCCc2nc2c1ccc(c2)Cl
  • InChi: 1S/C40H50ClN5O2/c1-28-15-13-20-34(29(28)2)45-36-19-10-8-17-33(36)40(48)44-26-14-21-38(47)42-24-11-5-3-4-6-12-25-43-39-31-16-7-9-18-35(31)46-37-27-30(41)22-23-32(37)39/h8,10,13,15,17,19-20,22-23,27,45H,3-7,9,11-12,14,16,18,21,24-26H2,1-2H3,(H,42,47)(H,43,46)(H,44,48)
  • InChiKey: JMIFODWCSGNQNE-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
Torpedo californica Acetylcholinesterase Starlite/ChEMBL No 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) carboxylesterase 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 multilocularis 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
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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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 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 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
Echinococcus granulosus neuroligin Acetylcholinesterase   586 aa 493 aa 21.5 %
Onchocerca volvulus Acetylcholinesterase   586 aa 564 aa 29.4 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   586 aa 648 aa 32.6 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   586 aa 551 aa 40.7 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 509 aa 24.8 %
Onchocerca volvulus Acetylcholinesterase   586 aa 562 aa 25.1 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   586 aa 602 aa 24.4 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 480 aa 24.6 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   586 aa 535 aa 31.4 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   586 aa 588 aa 28.1 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 546 aa 29.3 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   586 aa 643 aa 32.2 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 571 aa 25.0 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   586 aa 552 aa 37.7 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 592 aa 28.0 %
Schistosoma mansoni gliotactin Acetylcholinesterase   586 aa 474 aa 31.6 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   586 aa 487 aa 23.0 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Acetylcholinesterase   586 aa 577 aa 33.6 %
Onchocerca volvulus Acetylcholinesterase   586 aa 612 aa 25.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.0175 0.3684 0.3684
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0323 1 1
Brugia malayi Protein kinase domain containing protein 0.026 0.7313 0.4676
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.0175 0.3684 0.3684
Loa Loa (eye worm) TTK protein kinase 0.0323 1 1
Echinococcus granulosus carboxylesterase 5A 0.0205 0.4953 0.4953
Schistosoma mansoni serine/threonine kinase 0.026 0.7313 0.7313
Trichomonas vaginalis CAMK family protein kinase 0.026 0.7313 0.5746
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0323 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0323 1 1
Echinococcus multilocularis acetylcholinesterase 0.0205 0.4953 0.4953
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0323 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0205 0.4953 0.4953
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.4953 0.4953
Echinococcus multilocularis acetylcholinesterase 0.0205 0.4953 0.4953
Giardia lamblia Kinase, TTK 0.0323 1 0.5
Echinococcus granulosus acetylcholinesterase 0.0205 0.4953 0.4953
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.026 0.7313 0.4676
Trichomonas vaginalis CAMK family protein kinase 0.0323 1 1
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0323 1 0.5
Echinococcus granulosus acetylcholinesterase 0.0205 0.4953 0.4953

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.59 nM Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2 ChEMBL. No reference
IC50 (binding) = 17 nM Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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