Detailed information for compound 220685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 294.303 | Formula: C14H18N2O5
  • H donors: 3 H acceptors: 5 LogP: -1.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)c1ccc(cc1)N1CCNCC1.OC(=O)C(=O)O
  • InChi: 1S/C12H16N2O.C2H2O4/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14;3-1(4)2(5)6/h2-5,13H,6-9H2,1H3;(H,3,4)(H,5,6)
  • InChiKey: PUQQIEGNKHFYND-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 Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable formyltetrahydrofolate deformylase PurU (formyl-FH(4) hydrolase) 0.0039 0.0145 0.0301
Brugia malayi mbt repeat family protein 0.0053 0.0282 0.2023
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.031 0.2746 1
Echinococcus granulosus glutamate receptor 2 0.003 0.0058 0.0151
Brugia malayi Bromodomain containing protein 0.0047 0.022 0.1555
Echinococcus granulosus selenide water dikinase 0.008 0.0538 0.175
Echinococcus multilocularis nmda type glutamate receptor 0.0033 0.0089 0.0254
Schistosoma mansoni hypothetical protein 0.0326 0.29 0.9619
Echinococcus granulosus lamin 0.0027 0.0031 0.006
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0157 0.0479
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.003 0.0058 0.0151
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0014 0.0004
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.003 0.0058 0.0151
Mycobacterium ulcerans phosphoribosylformylglycinamidine synthase II 0.008 0.0538 0.0538
Mycobacterium tuberculosis Conserved hypothetical protein 0.0039 0.0145 0.0301
Echinococcus granulosus zinc finger protein 0.0026 0.002 0.0025
Loa Loa (eye worm) hypothetical protein 0.0051 0.0266 0.1981
Schistosoma mansoni bromodomain containing protein 0.0074 0.0486 0.1577
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0053 0.0282 0.0897
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0014 0.0004
Brugia malayi acetyltransferase, GNAT family protein 0.0164 0.1344 1
Schistosoma mansoni methionyl-tRNA formyltransferase 0.0039 0.0145 0.044
Schistosoma mansoni zinc finger protein 0.0026 0.002 0.0025
Loa Loa (eye worm) mbt repeat family protein 0.0053 0.0282 0.21
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0014 0.0004
Plasmodium falciparum carbamoyl phosphate synthetase 0.0068 0.0426 0.7151
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0147 0.118 0.3981
Treponema pallidum methionyl-tRNA formyltransferase (fmt) 0.0039 0.0145 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0044 0.0192 0.018
Leishmania major mitochondrial DNA polymerase beta 0.031 0.2746 1
Loa Loa (eye worm) acetyltransferase 0.0164 0.1344 1
Echinococcus multilocularis glutamate receptor 2 0.003 0.0058 0.0151
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0044 0.0192 0.018
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.0282 0.0897
Echinococcus granulosus histone acetyltransferase KAT2B 0.005 0.0253 0.0801
Trypanosoma brucei mitochondrial DNA polymerase beta 0.031 0.2746 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0246 0.183
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0068 0.0426 0.7151
Loa Loa (eye worm) hypothetical protein 0.0026 0.0026 0.0195
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.007 0.0448 0.145
Echinococcus multilocularis SAM and MBT domain containing protein 0.0053 0.0282 0.0897
Echinococcus granulosus nmda type glutamate receptor 0.0033 0.0089 0.0254
Mycobacterium leprae PHOSPHORIBOSYLFORMYLGLYCINAMIDINE SYNTHASE II PURL (FGAM SYNTHASE II) 0.008 0.0538 0.0313
Brugia malayi intermediate filament protein 0.0027 0.0031 0.0135
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.031 0.2746 1
Mycobacterium ulcerans phosphoribosylglycinamide formyltransferase 0.0039 0.0145 0.0144
Mycobacterium ulcerans hypothetical protein 0.0163 0.1339 0.1339
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.005 0.0253 0.2757
Loa Loa (eye worm) selenium donor protein 0.008 0.0538 0.4005
Schistosoma mansoni myelin transcription factor 1 myt1 0.006 0.0353 0.1132
Schistosoma mansoni lamin 0.0027 0.0031 0.006
Echinococcus multilocularis musashi 0.0027 0.0031 0.006
Echinococcus multilocularis polycomb protein SCMH1 0.0053 0.0282 0.0897
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0031 0.0135
Chlamydia trachomatis methionyl tRNAformyltransferase 0.0039 0.0145 1
Onchocerca volvulus 0.0053 0.0282 0.1257
Schistosoma mansoni selinide water dikinase 0.008 0.0538 0.175
Loa Loa (eye worm) hypothetical protein 0.0027 0.0031 0.023
Echinococcus granulosus polycomb protein SCMH1 0.0053 0.0282 0.0897
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0157 0.0479
Trichomonas vaginalis bromodomain-containing protein, putative 0.005 0.0253 0.5
Loa Loa (eye worm) glutamate receptor 1 0.0025 0.0013 0.0096
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0235 0.2031 0.2031
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0192 0.018
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.019 0.5
Echinococcus granulosus geminin 0.0338 0.3015 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0528 0.3926
Echinococcus multilocularis zinc finger protein 0.0026 0.002 0.0025
Loa Loa (eye worm) glutamate receptor 2 0.0025 0.0013 0.0096
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0147 0.118 0.3981
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0053 0.0283 0.0531
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0031 0.023
Mycobacterium ulcerans methionyl-tRNA formyltransferase 0.0039 0.0145 0.0144
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.007 0.0448 0.145
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0053 0.0282 0.1257
Leishmania major selenophosphate synthetase, putative 0.008 0.0538 0.1512
Echinococcus multilocularis lamin 0.0027 0.0031 0.006
Schistosoma mansoni glutamate receptor NMDA 0.003 0.0058 0.0151
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0523 0.4792 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0031 0.006
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.003 0.0058 0.0151
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.006 0.0353 0.1132
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.006 0.0353 0.1132
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0068 0.0426 0.0285
Toxoplasma gondii carbamoylphosphate synthetase 0.0068 0.0426 0.7151
Echinococcus granulosus histone acetyltransferase MYST2 0.006 0.0353 0.1132
Mycobacterium tuberculosis Phosphoribosylformylglycinamidine synthase II PurL (FGAM synthase II) 0.008 0.0538 0.1122
Onchocerca volvulus 0.0187 0.1572 0.7705
Loa Loa (eye worm) MBCTL1 0.006 0.0353 0.2624
Wolbachia endosymbiont of Brugia malayi phosphoribosylformylglycinamidine synthase domain-containing protein 0.008 0.0538 0.0399
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0235 0.2031 0.1841
Leishmania major carbamoyl-phosphate synthase, putative 0.0068 0.0426 0.1081
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.1066 1 1
Plasmodium vivax selenophosphate synthetase, putative 0.008 0.0538 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.006 0.0353 0.2552
Plasmodium falciparum selenide water dikinase, putative 0.008 0.0538 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0213 0.1813 0.5996
Echinococcus multilocularis lamin dm0 0.0027 0.0031 0.006
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0213 0.1813 0.5996
Onchocerca volvulus 0.0032 0.0079 0.0242
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0033 0.0089 0.0254
Echinococcus granulosus histone acetyltransferase KAT2B 0.0157 0.1276 0.4206
Schistosoma mansoni sex comb on midleg homolog 0.0053 0.0282 0.0897
Toxoplasma gondii selenide, water dikinase 0.008 0.0538 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0192 0.018
Echinococcus granulosus SAM and MBT domain containing protein 0.0053 0.0282 0.0897
Loa Loa (eye worm) hypothetical protein 0.0053 0.0282 0.21
Loa Loa (eye worm) hypothetical protein 0.006 0.0353 0.2624
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.003 0.0058 0.0151
Schistosoma mansoni lamin 0.0027 0.0031 0.006
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.019 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.003 0.0058 0.0151
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0147 0.118 0.3981
Echinococcus multilocularis geminin 0.0338 0.3015 1
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.1066 1 1
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0523 0.4792 0.4791
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0068 0.0426 0.0426
Brugia malayi PHD-finger family protein 0.0032 0.0077 0.0483
Echinococcus granulosus lamin dm0 0.0027 0.0031 0.006
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.003 0.0058 0.0151
Schistosoma mansoni hypothetical protein 0.0338 0.3015 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.019 0.1153
Onchocerca volvulus 0.0235 0.2031 1
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.0523 0.4792 0.4668
Echinococcus multilocularis 0.008 0.0538 0.175
Trypanosoma cruzi selenophosphate synthetase, putative 0.008 0.0538 0.1512
Toxoplasma gondii hypothetical protein 0.005 0.0253 0.275
Loa Loa (eye worm) hypothetical protein 0.0043 0.0183 0.136
Echinococcus multilocularis histone acetyltransferase MYST2 0.006 0.0353 0.1132
Schistosoma mansoni aspartate carbamoyltransferase 0.0068 0.0426 0.1377
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0156 0.1267 0.2642
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.005 0.0253 0.5
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0523 0.4792 0.4715
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.005 0.0253 0.2757
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0164 0.1344 0.4435
Brugia malayi Bromodomain containing protein 0.0087 0.0611 0.4494
Trypanosoma brucei Selenophosphate synthetase 2 0.008 0.0538 0.1512
Plasmodium vivax histone acetyltransferase GCN5, putative 0.005 0.0253 0.2757
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.0235 0.2031 0.1914
Brugia malayi mbt repeat family protein 0.0053 0.0282 0.2023
Brugia malayi selenium donor protein 0.008 0.0538 0.3946
Echinococcus granulosus intermediate filament protein 0.0027 0.0031 0.006
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0031 0.023
Mycobacterium tuberculosis Conserved hypothetical protein 0.0163 0.1339 0.2794
Schistosoma mansoni hypothetical protein 0.0338 0.3015 1
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0235 0.2031 0.4238
Trypanosoma cruzi selenophosphate synthetase, putative 0.008 0.0538 0.1512
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0164 0.1344 0.4435
Mycobacterium ulcerans thiamine monophosphate kinase 0.0048 0.0233 0.0232
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.003 0.0058 0.0151
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.003 0.0058 0.0151

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 10000 nM Binding affinity against nicotinic receptors from rat brain using [3H]-cystine as radioligand ChEMBL. 11689081
Ki (binding) > 10000 nM Binding affinity against nicotinic receptors from rat brain using [3H]-cystine as radioligand ChEMBL. 11689081

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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