Detailed information for compound 1288297

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 290.357 | Formula: C16H22N2O3
  • H donors: 1 H acceptors: 2 LogP: 0.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCC(=O)N1CCOCC1)NCCc1ccccc1
  • InChi: 1S/C16H22N2O3/c19-15(17-9-8-14-4-2-1-3-5-14)6-7-16(20)18-10-12-21-13-11-18/h1-5H,6-13H2,(H,17,19)
  • InChiKey: GXPBXBMSTBHSAS-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
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0467 0.101
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0058 0.0491 1
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0305 0.295
Echinococcus granulosus lamin 0.0032 0.0231 0.0426
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0076 0.029
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0467 0.1785
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.003 0.021 0.1599
Loa Loa (eye worm) hypothetical protein 0.006 0.0514 0.1962
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0088 0.0803 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0052 0.02
Loa Loa (eye worm) hypothetical protein 0.0032 0.0225 0.0858
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0097 0.0094
Echinococcus granulosus intermediate filament protein 0.0032 0.0231 0.0426
Brugia malayi MH2 domain containing protein 0.0018 0.0083 0.0316
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.003 0.021 0.1599
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0088 0.0803 1
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0305 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0097 0.0369
Brugia malayi Probable ClpP-like protease 0.0088 0.0803 0.3068
Schistosoma mansoni lamin 0.0032 0.0231 0.1116
Schistosoma mansoni ap endonuclease 0.0019 0.0097 0.0103
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0467 0.2899
Echinococcus granulosus smad 0.0018 0.0083 0.0061
Brugia malayi MH1 domain containing protein 0.0018 0.0083 0.0316
Brugia malayi intermediate filament protein 0.0032 0.0231 0.0882
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0147 0.1409 0.1359
Echinococcus multilocularis lamin dm0 0.0032 0.0231 0.0173
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0076 0.029
Echinococcus granulosus tumor protein p63 0.0408 0.4107 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0088 0.0803 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0231 0.0882
Brugia malayi MH2 domain containing protein 0.0018 0.0083 0.0316
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.003 0.021 0.1599
Loa Loa (eye worm) MH2 domain-containing protein 0.0018 0.0083 0.0316
Loa Loa (eye worm) acetyltransferase 0.0147 0.1409 0.5382
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0467 0.0411
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0097 0.0038
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0058 0.0491 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0018 0.0083 0.0061
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0088 0.0803 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0097 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0018 0.0083 0.0025
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0088 0.0803 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0088 0.0803 1
Loa Loa (eye worm) Smad1 0.0018 0.0083 0.0316
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0231 0.0882
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0342 0.3474
Loa Loa (eye worm) hypothetical protein 0.0016 0.0058 0.0223
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0097 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0305 1
Echinococcus multilocularis smad 0.0018 0.0083 0.0025
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0467 0.0411
Brugia malayi acetyltransferase, GNAT family protein 0.0147 0.1409 0.5382
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0342 0.3474
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0088 0.0803 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0342 0.3474
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0231 0.0882
Schistosoma mansoni peptidase Clp (S14 family) 0.0088 0.0803 0.5431
Loa Loa (eye worm) hypothetical protein 0.0088 0.0803 0.3068
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0088 0.0803 1
Loa Loa (eye worm) transcription factor SMAD2 0.0264 0.2618 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0088 0.0803 1
Echinococcus granulosus lamin dm0 0.0032 0.0231 0.0426
Echinococcus multilocularis musashi 0.0032 0.0231 0.0173
Echinococcus multilocularis Smad4 0.0018 0.0083 0.0025
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0147 0.1409 1
Brugia malayi Smad1 0.0018 0.0083 0.0316
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0514 0.3248
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0467 0.101
Schistosoma mansoni lamin 0.0032 0.0231 0.1116
Schistosoma mansoni ap endonuclease 0.0019 0.0097 0.0103
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.1367 0.3232
Echinococcus granulosus Smad4 0.0018 0.0083 0.0061
Echinococcus multilocularis peptidase Clp (S14 family) 0.0058 0.0491 0.0435
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0231 0.0882
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0088 0.0803 0.184
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0097 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0058 0.0491 0.4744
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0097 0.0369
Loa Loa (eye worm) MH2 domain-containing protein 0.0264 0.2618 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0467 0.1785
Toxoplasma gondii hypothetical protein 0.003 0.021 0.1599
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0088 0.0803 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0052 0.02
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0342 0.0701
Echinococcus multilocularis lamin 0.0032 0.0231 0.0173
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.0342 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0088 0.0803 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.0342 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0467 0.2899
Brugia malayi MH1 domain containing protein 0.0018 0.0083 0.0316
Loa Loa (eye worm) MH1 domain-containing protein 0.0018 0.0083 0.0316
Echinococcus granulosus TGF beta signal transducer SmadC 0.0018 0.0083 0.0061
Echinococcus multilocularis mothers against decapentaplegic 5 0.0018 0.0083 0.0025
Echinococcus granulosus peptidase Clp S14 family 0.0058 0.0491 0.1069
Brugia malayi MH2 domain containing protein 0.0264 0.2618 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0467 0.2899
Schistosoma mansoni intermediate filament proteins 0.0032 0.0231 0.1116
Echinococcus multilocularis tumor protein p63 0.0408 0.4107 0.4073
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0088 0.0803 0.0749
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0097 0.5
Onchocerca volvulus 0.006 0.0514 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 12.99 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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