Detailed information for compound 1541018

Basic information

Technical information
  • TDR Targets ID: 1541018
  • Name: [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-hydroxybenzoate
  • MW: 338.357 | Formula: C19H18N2O4
  • H donors: 3 H acceptors: 3 LogP: 2.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COC(=O)c1ccc(cc1)O)NCCc1c[nH]c2c1cccc2
  • InChi: 1S/C19H18N2O4/c22-15-7-5-13(6-8-15)19(24)25-12-18(23)20-10-9-14-11-21-17-4-2-1-3-16(14)17/h1-8,11,21-22H,9-10,12H2,(H,20,23)
  • InChiKey: FEESHRIPBSMFLN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[2-(1H-indol-3-yl)ethylamino]-2-oxo-ethyl] 4-hydroxybenzoate
  • 4-hydroxybenzoic acid [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] ester
  • 4-hydroxybenzoic acid [2-[2-(1H-indol-3-yl)ethylamino]-2-keto-ethyl] ester
  • T5568562
  • ZINC07099529

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Trypanosoma cruzi oligopeptidase b 0.0051 0.2219 0.3271
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.1324 1
Brugia malayi prolyl oligopeptidase family protein 0.0129 0.6784 0.6784
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0051 0.2219 0.3271
Loa Loa (eye worm) inositol-1 0.0036 0.1324 0.1324
Trypanosoma brucei oligopeptidase b 0.0051 0.2219 0.3271
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0058 0.26 0.3833
Giardia lamblia Alanyl dipeptidyl peptidase 0.0013 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2461 0.3628
Mycobacterium tuberculosis Probable peptidase 0.0051 0.2219 0.2286
Plasmodium falciparum ataxin-2 like protein, putative 0.0128 0.6774 1
Echinococcus multilocularis prolyl endopeptidase 0.0129 0.6784 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2461 0.3628
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0129 0.6784 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0013 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2461 0.3628
Brugia malayi hypothetical protein 0.0128 0.6774 0.6774
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2461 0.3628
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2461 0.3628
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2461 0.2461
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1324 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1324 0.1952
Leishmania major oligopeptidase b 0.0051 0.2219 0.3271
Schistosoma mansoni inositol monophosphatase 0.0036 0.1324 0.1952
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.1324 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0051 0.2219 1
Toxoplasma gondii LsmAD domain-containing protein 0.0128 0.6774 0.9986
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1324 0.1952
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.1324 0.1952
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0051 0.2219 0.3271
Brugia malayi hypothetical protein 0.0083 0.4091 0.4091
Trypanosoma brucei prolyl endopeptidase 0.0129 0.6784 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.1324 0.1952
Trypanosoma cruzi PAB1-binding protein , putative 0.0128 0.6774 0.9986
Plasmodium falciparum ataxin-2 like protein, putative 0.0128 0.6774 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0129 0.6784 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0129 0.6784 1
Echinococcus granulosus prolyl endopeptidase 0.0129 0.6784 1
Trypanosoma cruzi prolyl endopeptidase 0.0129 0.6784 1
Toxoplasma gondii prolyl endopeptidase 0.0129 0.6784 1
Trypanosoma brucei PAB1-binding protein , putative 0.0128 0.6774 0.9986
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.1324 0.1952
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0051 0.2219 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0051 0.2219 0.3271
Schistosoma mansoni hypothetical protein 0.0058 0.26 0.3833
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2461 0.3628
Leishmania major hypothetical protein, conserved 0.0128 0.6774 0.9986
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1324 0.1952
Trypanosoma cruzi PAB1-binding protein , putative 0.0128 0.6774 0.9986
Loa Loa (eye worm) hypothetical protein 0.0183 1 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.6784 0.6784
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0115 0.5989 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0183 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.1324 0.1952
Brugia malayi Inositol-1 0.0036 0.1324 0.1324
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2461 0.2461
Onchocerca volvulus Prolyl endopeptidase homolog 0.0129 0.6784 0.6784
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2461 0.3628
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0058 0.26 0.3833
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.1324 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0051 0.2219 0.3271
Plasmodium vivax ataxin-2 like protein, putative 0.0128 0.6774 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.1324 0.1952
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.1324 1
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0051 0.2219 0.3271
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0051 0.2219 0.2286
Loa Loa (eye worm) hypothetical protein 0.0128 0.6774 0.6774
Trypanosoma cruzi oligopeptidase b 0.0051 0.2219 0.3271

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 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) 10.4179 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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