Detailed information for compound 1734681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.782 | Formula: C20H14ClNO4
  • H donors: 2 H acceptors: 4 LogP: 4.17 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc(C[n+]2ccccc2)cc2c1C(=O)c1c(C2=O)cccc1O.[Cl-]
  • InChi: 1S/C20H13NO4.ClH/c22-15-6-4-5-13-17(15)20(25)18-14(19(13)24)9-12(10-16(18)23)11-21-7-2-1-3-8-21;/h1-10H,11H2,(H-,22,23,25);1H
  • InChiKey: AGBKPHKEUANBSI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Acetylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus carboxylesterase 5A 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
Brugia malayi Carboxylesterase family 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
Echinococcus multilocularis acetylcholinesterase 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
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
Loa Loa (eye worm) acetylcholinesterase 1 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   614 aa 547 aa 32.5 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   614 aa 564 aa 29.8 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 574 aa 24.0 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   614 aa 577 aa 40.7 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   614 aa 642 aa 34.1 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   614 aa 531 aa 39.7 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 507 aa 26.4 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 573 aa 30.5 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 570 aa 25.4 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   614 aa 496 aa 24.0 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   614 aa 642 aa 34.0 %
Onchocerca volvulus Acetylcholinesterase   614 aa 581 aa 27.0 %
Onchocerca volvulus Acetylcholinesterase   614 aa 583 aa 30.7 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   614 aa 602 aa 24.3 %
Onchocerca volvulus Acetylcholinesterase   614 aa 632 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.043 0.2108 0.1853
Loa Loa (eye worm) peptidase C13 family protein 0.1853 1 1
Trypanosoma cruzi cysteine peptidase, Clan CD, family C13, putative 0.043 0.2108 1
Brugia malayi GPI-anchor transamidase 0.043 0.2108 0.2108
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1853 1 1
Brugia malayi Carboxylesterase family protein 0.0082 0.0177 0.0177
Brugia malayi 6-phosphofructokinase 0.0106 0.0313 0.0313
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0293 0.1346 0.5758
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1853 1 1
Loa Loa (eye worm) phosphofructokinase 0.0106 0.0313 0.0313
Echinococcus granulosus GPI anchor transamidase 0.043 0.2108 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0143 0.0516 1
Schistosoma mansoni integrin beta subunit 0.0184 0.0746 0.0579
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.043 0.2108 0.1853
Loa Loa (eye worm) hypothetical protein 0.0082 0.0177 0.0177
Plasmodium vivax GPI-anchor transamidase, putative 0.043 0.2108 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.1346 0.1067
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.043 0.2108 0.1853
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0293 0.1346 0.5758
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1853 1 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0106 0.0313 0.0313
Loa Loa (eye worm) hypothetical protein 0.043 0.2108 0.2108
Echinococcus multilocularis 6 phosphofructokinase 0.0106 0.0313 0.0702
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1853 1 1
Brugia malayi Carboxylesterase family protein 0.0082 0.0177 0.0177
Schistosoma mansoni hemoglobinase (C13 family) 0.1853 1 1
Toxoplasma gondii peptidase c13 family protein 0.043 0.2108 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0293 0.1346 1
Brugia malayi 6-phosphofructokinase 0.0106 0.0313 0.0313
Echinococcus multilocularis GPI anchor transamidase 0.043 0.2108 1
Schistosoma mansoni 6-phosphofructokinase 0.0106 0.0313 0.0138
Schistosoma mansoni 6-phosphofructokinase 0.0106 0.0313 0.0138
Schistosoma mansoni hypothetical protein 0.1423 0.7615 0.7572
Trypanosoma brucei GPI-anchor transamidase subunit 8 (GPI8) 0.043 0.2108 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.1346 0.1067
Loa Loa (eye worm) 6-phosphofructokinase 0.0106 0.0313 0.0313
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.0177 0.0177
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.1346 0.1067
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.1346 0.1067
Onchocerca volvulus Legumain homolog 0.1853 1 0.5
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.1853 1 1
Schistosoma mansoni glycosylphosphatidylinositol:protein transamidase (C13 family) 0.043 0.2108 0.1965
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.1346 0.1067
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.1346 0.1067
Loa Loa (eye worm) carboxylesterase 0.0082 0.0177 0.0177
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1853 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.1346 0.1067
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0143 0.0516 1
Echinococcus granulosus integrin beta 2 0.0232 0.101 0.4314
Entamoeba histolytica GPI-anchor transamidase, putative 0.043 0.2108 1
Echinococcus granulosus 6 phosphofructokinase 0.0106 0.0313 0.0702
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0143 0.0516 1
Leishmania major GPI-anchor transamidase subunit 8 (GPI8), putative 0.043 0.2108 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0293 0.1346 0.1067
Schistosoma mansoni hemoglobinase (C13 family) 0.1853 1 1
Loa Loa (eye worm) integrin beta-2 0.0313 0.146 0.146
Giardia lamblia GPI-anchor transamidase, putative 0.043 0.2108 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1853 1 1
Brugia malayi phosphofructokinase 0.0106 0.0313 0.0313
Brugia malayi Integrin beta pat-3 precursor 0.0313 0.146 0.146
Loa Loa (eye worm) hypothetical protein 0.0082 0.0177 0.0177
Echinococcus multilocularis integrin beta 2 0.0232 0.101 0.4314
Plasmodium falciparum GPI-anchor transamidase, putative 0.043 0.2108 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1853 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.09 uM Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate addition by Ellman's colorimetric method ChEMBL. 23380475
Inhibition (binding) < 10 % Inhibition of bovine xanthine oxidase using xanthine as substrate measured for 6 mins at 50 uM at 25 degC by spectrophotometry ChEMBL. 24556143
Inhibition (binding) = 101.51 % Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate at 100 ug/ml preincubated with enzyme for 10 mins prior to substrate addition by Ellman's colorimetric method ChEMBL. 23380475
Ki (binding) = 0.279 uM Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate by double Lineweaver-Burk plot analysis ChEMBL. 23380475

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

No literature references available for this target.

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