Detailed information for compound 229743

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 230.262 | Formula: C13H14N2O2
  • H donors: 1 H acceptors: 1 LogP: 2.18 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1c(N)c1c(n2)OCCC1
  • InChi: 1S/C13H14N2O2/c1-16-10-6-2-5-9-11(10)12(14)8-4-3-7-17-13(8)15-9/h2,5-6H,3-4,7H2,1H3,(H2,14,15)
  • InChiKey: ZWEQTMLHBVSDBQ-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 acetylcholinesterase (Yt blood group) Starlite/ChEMBL No 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
Echinococcus multilocularis 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
Brugia malayi Carboxylesterase family protein 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
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0519 0.7015 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.1647 0.2965
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.1263 0.167
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0131 0.0908
Echinococcus multilocularis acetylcholinesterase 0.0082 0.0906 0.0889
Trichomonas vaginalis chromobox protein, putative 0.0038 0.0292 0.0263
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0107 0.1263 0.5
Loa Loa (eye worm) hypothetical protein 0.0411 0.5513 1
Brugia malayi latrophilin 2 splice variant baaae 0.0031 0.0191 0.0273
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0186 0.2368 0.3359
Echinococcus multilocularis purine nucleoside phosphorylase 0.0519 0.7015 0.7009
Onchocerca volvulus Alhambra homolog 0.0057 0.0557 0.0596
Toxoplasma gondii PHD-finger domain-containing protein 0.0057 0.0557 0.4329
Echinococcus multilocularis purine nucleoside phosphorylase 0.0519 0.7015 0.7009
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.1263 0.167
Brugia malayi hypothetical protein 0.0214 0.2747 0.3916
Brugia malayi AF-10 protein 0.0019 0.0021 0.003
Schistosoma mansoni uridine phosphorylase 0.0107 0.1263 0.178
Echinococcus multilocularis jumonji domain containing protein 0.0079 0.0869 0.0852
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0045 0.0391 0.0557
Loa Loa (eye worm) jmjC domain-containing protein 0.0118 0.1405 0.2524
Brugia malayi Heterochromatin protein 1 0.0063 0.0641 0.0914
Brugia malayi Muscleblind-like protein 0.0135 0.1647 0.2348
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.1263 0.167
Loa Loa (eye worm) hypothetical protein 0.0026 0.0131 0.0206
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0576 0.0798
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0056 0.0546 0.0755
Entamoeba histolytica hypothetical protein 0.0107 0.1263 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0107 0.1263 1
Brugia malayi jmjC domain containing protein 0.0018 0.0018 0.0026
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0107 0.1263 0.1093
Brugia malayi PHD-finger family protein 0.0019 0.0021 0.003
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.1263 0.167
Echinococcus multilocularis acetylcholinesterase 0.0082 0.0906 0.0889
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0406 0.5443 0.9874
Schistosoma mansoni hypothetical protein 0.0057 0.0557 0.077
Echinococcus multilocularis lysine specific demethylase 5A 0.0069 0.0725 0.0708
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0254 0.0209
Brugia malayi chromobox protein homolog 3 0.0035 0.0254 0.0363
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0131 0.0908
Echinococcus multilocularis purine nucleoside phosphorylase 0.0519 0.7015 0.7009
Leishmania major hypothetical protein, conserved 0.0026 0.0131 0.0908
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.0906 0.1269
Schistosoma mansoni uridine phosphorylase 0.0107 0.1263 0.178
Echinococcus granulosus purine nucleoside phosphorylase 0.0519 0.7015 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0044 0.037 0.0528
Onchocerca volvulus 0.0462 0.6228 0.8855
Loa Loa (eye worm) uridine phosphorylase 0.0107 0.1263 0.2266
Plasmodium vivax SET domain protein, putative 0.0058 0.0576 0.4482
Loa Loa (eye worm) hypothetical protein 0.0058 0.0576 0.1016
Schistosoma mansoni purine nucleoside phosphorylase 0.0519 0.7015 1
Toxoplasma gondii phosphorylase family protein 0.0107 0.1263 1
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0019 0.0021 0.0026
Echinococcus granulosus acetylcholinesterase 0.0082 0.0906 0.1269
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0107 0.1263 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.0107 0.1263 1
Brugia malayi Bromodomain containing protein 0.0057 0.0557 0.0794
Echinococcus multilocularis purine nucleoside phosphorylase 0.0519 0.7015 0.7009
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0107 0.1263 0.5
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0107 0.1263 0.5
Brugia malayi jmjC domain containing protein 0.0018 0.0018 0.0026
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0045 0.0391 0.0678
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0519 0.7015 1
Brugia malayi jmjC domain containing protein 0.0018 0.0018 0.0026
Brugia malayi Calcitonin receptor-like protein seb-1 0.0045 0.0391 0.0557
Echinococcus granulosus purine nucleoside phosphorylase 0.0519 0.7015 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0019 0.0021 0.0026
Echinococcus granulosus purine nucleoside phosphorylase 0.0519 0.7015 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0391 0.0678
Trichomonas vaginalis set domain proteins, putative 0.0462 0.6228 0.8861
Echinococcus granulosus purine nucleoside phosphorylase 0.0519 0.7015 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0519 0.7015 1
Echinococcus granulosus lysine specific demethylase 5A 0.0069 0.0725 0.101
Brugia malayi MH2 domain containing protein 0.0108 0.1269 0.1809
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.1263 0.167
Trichomonas vaginalis chromobox protein, putative 0.0063 0.0641 0.0768
Echinococcus multilocularis chromobox protein 1 0.0063 0.0641 0.0624
Loa Loa (eye worm) MH2 domain-containing protein 0.0108 0.1269 0.2276
Schistosoma mansoni purine nucleoside phosphorylase 0.0519 0.7015 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0107 0.1263 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 0.1647 0.2965
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0107 0.1263 0.2266
Loa Loa (eye worm) hypothetical protein 0.0098 0.1126 0.2016
Onchocerca volvulus 0.0069 0.072 0.0834
Trichomonas vaginalis chromobox protein, putative 0.0038 0.0292 0.0263
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.0725 0.1286
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0006
Echinococcus granulosus purine nucleoside phosphorylase 0.0519 0.7015 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0191 0.0316
Echinococcus granulosus carboxylesterase 5A 0.0082 0.0906 0.1269
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0019 0.0021 0.0026
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0058 0.0576 0.0559
Schistosoma mansoni methylthioadenosine phosphorylase 0.0107 0.1263 0.178
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0107 0.1263 0.1093
Giardia lamblia UPL-1 0.0107 0.1263 0.1093
Schistosoma mansoni survival motor neuron protein 0.0044 0.037 0.0503
Loa Loa (eye worm) hypothetical protein 0.0214 0.2747 0.4967
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0131 0.0908
Schistosoma mansoni jumonji/arid domain-containing protein 0.0069 0.0725 0.101
Echinococcus multilocularis peregrin 0.0057 0.0557 0.054
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0519 0.7015 1
Schistosoma mansoni hypothetical protein 0.0031 0.0191 0.0248
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0519 0.7015 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.0107 0.1263 0.178
Echinococcus multilocularis uridine phosphorylase 1 0.0107 0.1263 0.1247
Plasmodium vivax hypothetical protein, conserved 0.0057 0.0557 0.4329
Brugia malayi jmjC domain containing protein 0.0186 0.2368 0.3376
Brugia malayi Pre-SET motif family protein 0.0058 0.0576 0.0821
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0519 0.7015 1
Schistosoma mansoni chromobox protein 0.0063 0.0641 0.089
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.1263 0.167
Loa Loa (eye worm) hypothetical protein 0.0028 0.0148 0.0236
Echinococcus granulosus PHD finger protein rhinoceros 0.0057 0.0557 0.077
Echinococcus granulosus uridine phosphorylase 1 0.0107 0.1263 0.178
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0107 0.1263 1
Onchocerca volvulus 0.0044 0.037 0.0324
Echinococcus multilocularis chromobox protein 1 0.0063 0.0641 0.0624
Loa Loa (eye worm) transcription factor SMAD2 0.0108 0.1269 0.2276
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0131 0.0908
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0292 0.021
Loa Loa (eye worm) PHD-finger family protein 0.0057 0.0557 0.0981
Loa Loa (eye worm) hypothetical protein 0.0082 0.0906 0.1616
Echinococcus granulosus jumonji domain containing protein 0.0079 0.0869 0.1216
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0107 0.1263 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0411 0.5513 0.5504
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0519 0.7015 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0519 0.7015 1
Schistosoma mansoni jumonji domain containing protein 0.0148 0.1832 0.2593
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0107 0.1263 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.0906 0.1616
Brugia malayi MTAP 0.0107 0.1263 0.1801
Schistosoma mansoni jumonji/arid domain-containing protein 0.0069 0.0725 0.101
Loa Loa (eye worm) carboxylesterase 0.0082 0.0906 0.1616
Loa Loa (eye worm) hypothetical protein 0.0057 0.0557 0.0981
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0107 0.1263 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0576 0.0798
Echinococcus multilocularis survival motor neuron protein 1 0.0214 0.2747 0.2734
Plasmodium falciparum purine nucleoside phosphorylase 0.0107 0.1263 1
Schistosoma mansoni hypothetical protein 0.0019 0.0021 0.0005
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0519 0.7015 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0411 0.5513 0.5504
Trypanosoma brucei uridine phosphorylase 0.0107 0.1263 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0131 0.0908
Brugia malayi F/Y-rich N-terminus family protein 0.0021 0.0051 0.0073
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0131 0.0908
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0035 0.0254 0.0155
Brugia malayi hypothetical protein 0.0026 0.0131 0.0187
Toxoplasma gondii PHD-finger domain-containing protein 0.0057 0.0557 0.4329
Brugia malayi uridine phosphorylase family protein 0.0107 0.1263 0.1801
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0058 0.0576 0.4482
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0107 0.1263 0.1247
Brugia malayi Pre-SET motif family protein 0.0406 0.5443 0.776
Brugia malayi PHD-finger family protein 0.0057 0.0557 0.0794
Trichomonas vaginalis chromobox protein, putative 0.0063 0.0641 0.0768
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0058 0.0576 0.0798
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.1263 0.167
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0019 0.0021 0.0026
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0254 0.0209
Echinococcus granulosus acetylcholinesterase 0.0082 0.0906 0.1269
Echinococcus granulosus histone lysine methyltransferase setb 0.0058 0.0576 0.0798
Echinococcus multilocularis purine nucleoside phosphorylase 0.0519 0.7015 0.7009
Echinococcus granulosus survival motor neuron protein 1 0.0214 0.2747 0.39
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0058 0.0576 0.0559
Brugia malayi Carboxylesterase family protein 0.0082 0.0906 0.1291
Echinococcus multilocularis muscleblind protein 1 0.0135 0.1647 0.1632
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0107 0.1263 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0107 0.1263 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0069 0.072 0.1003
Schistosoma mansoni methylthioadenosine phosphorylase 0.0107 0.1263 0.178
Echinococcus multilocularis PHD finger protein rhinoceros 0.0057 0.0557 0.054
Echinococcus granulosus purine nucleoside phosphorylase 0.0519 0.7015 1
Plasmodium falciparum phd finger protein, putative 0.0057 0.0557 0.4329
Echinococcus multilocularis muscleblind protein 0.0135 0.1647 0.1632
Treponema pallidum pfs protein (pfs) 0.0107 0.1263 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0131 0.0908
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0057 0.0557 0.077
Echinococcus granulosus chromobox protein 1 0.0063 0.0641 0.089
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0021 0.0051 0.0047
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0411 0.5513 0.7853
Loa Loa (eye worm) hypothetical protein 0.0035 0.0254 0.043
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0107 0.1263 0.5
Schistosoma mansoni hypothetical protein 0.0044 0.037 0.0503
Echinococcus granulosus muscleblind protein 0.0135 0.1647 0.2329
Echinococcus granulosus chromobox protein 1 0.0063 0.0641 0.089
Echinococcus granulosus peregrin 0.0057 0.0557 0.077
Schistosoma mansoni chromobox protein 0.0063 0.0641 0.089
Plasmodium vivax hypothetical protein, conserved 0.0019 0.0021 0.0026
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0186 0.2368 0.2354
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.0906 0.0889
Loa Loa (eye worm) heterochromatin protein 1 0.0063 0.0641 0.1133
Brugia malayi jmjC domain containing protein 0.0069 0.0725 0.1033
Treponema pallidum uridine phosphorylase (udp) 0.0107 0.1263 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.1263 0.167
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0107 0.1263 1
Chlamydia trachomatis AMP nucleosidase 0.0107 0.1263 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0107 0.1263 1
Toxoplasma gondii phosphorylase family protein 0.0107 0.1263 1
Brugia malayi jmjC domain containing protein 0.0018 0.0018 0.0026
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0019 0.0021 0.0026
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0107 0.1263 0.167
Echinococcus multilocularis purine nucleoside phosphorylase 0.0519 0.7015 0.7009
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0107 0.1263 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0107 0.1263 0.178
Loa Loa (eye worm) hypothetical protein 0.0082 0.0906 0.1616
Brugia malayi Carboxylesterase family protein 0.0082 0.0906 0.1291

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 606 nM In vitro inhibition of acetylcholinesterase isolated from human erythrocytes. ChEMBL. No reference
IC50 (binding) = 606 nM In vitro inhibition of acetylcholinesterase isolated from human erythrocytes. ChEMBL. No reference
pKa (ADMET) = 8.11 Compound was evaluated for its acid dissociation constant 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.
 
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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