Detailed information for compound 1435976

Basic information

Technical information
  • TDR Targets ID: 1435976
  • Name: methyl 2-[[2-[(3-chloro1-benzothiophene-2-car bonyl)amino]acetyl]amino]-3-phenylpropanoate
  • MW: 430.905 | Formula: C21H19ClN2O4S
  • H donors: 2 H acceptors: 3 LogP: 4.44 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1sc2c(c1Cl)cccc2
  • InChi: 1S/C21H19ClN2O4S/c1-28-21(27)15(11-13-7-3-2-4-8-13)24-17(25)12-23-20(26)19-18(22)14-9-5-6-10-16(14)29-19/h2-10,15H,11-12H2,1H3,(H,23,26)(H,24,25)
  • InChiKey: KYOARYVTFPYCFY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[[2-[(3-chlorobenzothiophene-2-carbonyl)amino]acetyl]amino]-3-phenyl-propanoate
  • 2-[[2-[[(3-chloro-2-benzothiophenyl)-oxomethyl]amino]-1-oxoethyl]amino]-3-phenylpropanoic acid methyl ester
  • 2-[[2-[(3-chlorobenzothiophene-2-carbonyl)amino]acetyl]amino]-3-phenyl-propionic acid methyl ester
  • methyl 2-[2-[(3-chloro-1-benzothiophen-2-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoate
  • T5520255

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus zinc finger protein 0.4298 0.9134 0.9057
Schistosoma mansoni zinc finger protein 0.4704 1 1
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.4704 1 1
Trichomonas vaginalis transmembrane protein nessy, putative 0.0405 0.0812 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0405 0.0812 0.5
Onchocerca volvulus 0.0405 0.0812 0.5
Brugia malayi Hhat protein 0.0405 0.0812 0.0812
Entamoeba histolytica hypothetical protein, conserved 0.0405 0.0812 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0405 0.0812 1
Entamoeba histolytica vacuolar protein sorting 26 0.0405 0.0812 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0405 0.0812 0.5
Echinococcus multilocularis zinc finger protein 0.4298 0.9134 0.9057
Leishmania major glycerol uptake protein, putative 0.0405 0.0812 1
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0405 0.0812 1
Leishmania major glycerol uptake protein, putative 0.0405 0.0812 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.0812 0.0812
Toxoplasma gondii hypothetical protein 0.0405 0.0812 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.0812 0.0812
Trichomonas vaginalis conserved hypothetical protein 0.0405 0.0812 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0405 0.0812 1
Leishmania major glycerol uptake protein, putative 0.0405 0.0812 1
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.4704 1 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0405 0.0812 1
Loa Loa (eye worm) MBOAT family protein 0.0405 0.0812 0.0812
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0405 0.0812 0.0812
Loa Loa (eye worm) MBOAT family protein 0.0405 0.0812 0.0812
Trypanosoma cruzi glycerol uptake protein, putative 0.0405 0.0812 1
Treponema pallidum alginate O-acetylation protein (algI) 0.0405 0.0812 0.5
Brugia malayi MBOAT family protein 0.0405 0.0812 0.0812
Leishmania major hypothetical protein, conserved 0.0405 0.0812 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.0812 0.0812
Leishmania major glycerol uptake protein, putative 0.0405 0.0812 1
Loa Loa (eye worm) MBOAT family protein 0.4704 1 1
Trypanosoma brucei glycerol uptake protein, putative 0.0405 0.0812 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0405 0.0812 0.0812
Brugia malayi MBOAT family protein 0.0405 0.0812 0.0812
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0405 0.0812 0.5
Brugia malayi MBOAT family protein 0.0405 0.0812 0.0812
Trichomonas vaginalis porcupine, putative 0.0405 0.0812 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0405 0.0812 0.5
Loa Loa (eye worm) hypothetical protein 0.0405 0.0812 0.0812
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0821 0.1701 0.0968
Loa Loa (eye worm) hhat protein 0.0405 0.0812 0.0812
Trypanosoma cruzi GUP1, putative 0.0405 0.0812 1
Trypanosoma brucei glycerol uptake protein, putative 0.0405 0.0812 1
Brugia malayi MBOAT family protein 0.0405 0.0812 0.0812
Brugia malayi diacylglycerol acyltransferase 0.0405 0.0812 0.0812
Loa Loa (eye worm) hhat protein 0.0405 0.0812 0.0812
Entamoeba histolytica hypothetical protein 0.0405 0.0812 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0405 0.0812 0.5
Trypanosoma cruzi GUP1, putative 0.0405 0.0812 1
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0405 0.0812 1
Leishmania major glycerol uptake protein, putative 0.0405 0.0812 1
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0405 0.0812 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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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