Detailed information for compound 1599129

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 301.297 | Formula: C15H15N3O4
  • H donors: 2 H acceptors: 3 LogP: 1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccncc1N)OCc1ccc(cc1)OC(=O)C
  • InChi: 1S/C15H15N3O4/c1-10(19)22-12-4-2-11(3-5-12)9-21-15(20)18-14-6-7-17-8-13(14)16/h2-8H,9,16H2,1H3,(H,17,18,20)
  • InChiKey: KRHKMPRQYBUIPU-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
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL References
Equus caballus Butyrylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A 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
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
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
Brugia malayi Carboxylesterase family protein 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
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
Loa Loa (eye worm) acetylcholinesterase 1 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Echinococcus granulosus neuroligin Butyrylcholinesterase   602 aa 492 aa 24.2 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Schistosoma mansoni gliotactin Butyrylcholinesterase   602 aa 587 aa 28.1 %
Onchocerca volvulus Putative nuclear protein Butyrylcholinesterase   602 aa 573 aa 41.4 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Onchocerca volvulus Butyrylcholinesterase   602 aa 551 aa 30.1 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Onchocerca volvulus Butyrylcholinesterase   602 aa 578 aa 25.4 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Butyrylcholinesterase   602 aa 554 aa 35.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0215 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.6553 0.6553
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0215 1 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0143 0.5138 0.784
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.6553 0.6553
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0215 1 1
Echinococcus granulosus carboxylesterase 5A 0.0164 0.6553 0.6553
Loa Loa (eye worm) hypothetical protein 0.0143 0.5138 0.5138
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0215 1 1
Onchocerca volvulus 0.0143 0.5138 0.5138
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0143 0.5138 0.784
Echinococcus multilocularis acetylcholinesterase 0.0164 0.6553 0.6553
Echinococcus granulosus acetylcholinesterase 0.0164 0.6553 0.6553
Brugia malayi Cation transporter family protein 0.0143 0.5138 0.5138
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0215 1 1
Onchocerca volvulus 0.0143 0.5138 0.5138
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.6553 1
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.6553 0.6553
Loa Loa (eye worm) hypothetical protein 0.0143 0.5138 0.5138
Loa Loa (eye worm) hypothetical protein 0.0112 0.3095 0.3095
Echinococcus multilocularis acetylcholinesterase 0.0164 0.6553 0.6553
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0215 1 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0215 1 1
Onchocerca volvulus Putative nachr subunit 0.0215 1 1
Brugia malayi Carboxylesterase family protein 0.0164 0.6553 0.6553
Loa Loa (eye worm) carboxylesterase 0.0164 0.6553 0.6553
Loa Loa (eye worm) hypothetical protein 0.0164 0.6553 0.6553
Brugia malayi Carboxylesterase family protein 0.0164 0.6553 0.6553
Echinococcus granulosus acetylcholinesterase 0.0164 0.6553 0.6553
Loa Loa (eye worm) hypothetical protein 0.0215 1 1
Onchocerca volvulus 0.0143 0.5138 0.5138

Activities

Activity type Activity value Assay description Source Reference
Drug metabolism (ADMET) = 0 uM Prodrug activation assessed as Electrophorus electricus Type V-S acetylcholinesterase mediated 3,4-diaminopyridine release measured 3 hrs post enzymatic hydrolysis by reverse phase HPLC ChEMBL. 21975066
Drug metabolism (ADMET) = 0 uM Prodrug activation assessed as equine serum BChE-mediated 3,4-diaminopyridine release measured 3 hrs post enzymatic hydrolysis by reverse phase HPLC ChEMBL. 21975066
IC50 (binding) = 10.6 uM Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay ChEMBL. 21975066
IC50 (binding) = 49.4 uM Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay ChEMBL. 21975066
Ki (binding) = 1.6 uM Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay ChEMBL. 21975066
Ki (binding) = 10.9 uM Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay ChEMBL. 21975066

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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