Detailed information for compound 1513583

Basic information

Technical information
  • TDR Targets ID: 1513583
  • Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-p henylprop-2-enoate
  • MW: 301.36 | Formula: C16H15NO3S
  • H donors: 1 H acceptors: 2 LogP: 2.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccs1)COC(=O)/C=C/c1ccccc1
  • InChi: 1S/C16H15NO3S/c18-15(17-11-14-7-4-10-21-14)12-20-16(19)9-8-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,17,18)/b9-8+
  • InChiKey: GEGCRUPMDUZQHM-CMDGGOBGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
  • [2-oxo-2-(2-thienylmethylamino)ethyl] 3-phenylprop-2-enoate
  • [2-oxo-2-(2-thienylmethylamino)ethyl] (E)-3-phenylprop-2-enoate
  • 3-phenylprop-2-enoic acid [2-oxo-2-(2-thienylmethylamino)ethyl] ester
  • (E)-3-phenylprop-2-enoic acid [2-oxo-2-(2-thienylmethylamino)ethyl] ester
  • 3-phenylacrylic acid [2-keto-2-(2-thienylmethylamino)ethyl] ester
  • (E)-3-phenylacrylic acid [2-keto-2-(2-thienylmethylamino)ethyl] ester
  • T5399029
  • ZINC03390736

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0018 0.0028 0.0028
Brugia malayi Cytochrome P450 family protein 0.0018 0.0028 0.0031
Leishmania major cytochrome p450-like protein 0.0018 0.0028 0.0062
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0018 0.0028 0.0029
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0018 0.0028 0.0029
Schistosoma mansoni biotin-protein ligase 0.0178 0.4444 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0018 0.0028 0.0029
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0018 0.0028 0.0062
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0018 0.0028 0.0028
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0018 0.0028 0.0028
Trypanosoma cruzi cytochrome P450, putative 0.0018 0.0028 0.0062
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0018 0.0028 0.0028
Leishmania major cytochrome p450-like protein 0.0018 0.0028 0.0062
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0018 0.0028 0.0028
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0028 0.0031
Loa Loa (eye worm) biotin protein ligase 1 0.0178 0.4444 0.4934
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0018 0.0028 0.0028
Wolbachia endosymbiont of Brugia malayi biotin-(acetyl-CoA carboxylase) ligase 0.0178 0.4444 1
Mycobacterium leprae putative cytochrome p450 0.0018 0.0028 0.0069
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0018 0.0028 0.0029
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0018 0.0028 0.0028
Chlamydia trachomatis hypothetical protein 0.0162 0.3991 0.8979
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0018 0.0028 0.0029
Echinococcus granulosus N terminal of biotin protein ligase 0.0162 0.3991 0.4398
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0018 0.0028 0.0062
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0018 0.0028 0.0029
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0018 0.0028 0.0028
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0018 0.0028 0.0029
Brugia malayi cytochrome P450 0.0018 0.0028 0.0031
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0018 0.0028 0.0028
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0018 0.0028 0.0028
Loa Loa (eye worm) cytochrome P450 0.0018 0.0028 0.0031
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0018 0.0028 0.0028
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0018 0.0028 0.0029
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0018 0.0028 0.0028
Trypanosoma cruzi Biotin--acetyl-CoA-carboxylase ligase, putative 0.0178 0.4444 1
Loa Loa (eye worm) CYP4Cod1 0.0018 0.0028 0.0031
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0018 0.0028 0.0029
Mycobacterium leprae Conserved hypothetical protein 0.0018 0.0028 0.0069
Brugia malayi biotin--acetyl-CoA-carboxylase ligase family protein 0.0178 0.4444 0.4934
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0018 0.0028 0.0029
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0018 0.0028 0.0029
Brugia malayi Cytochrome P450 family protein 0.0018 0.0028 0.0031
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0018 0.0028 0.0062
Schistosoma mansoni biotin-protein ligase 0.0162 0.3991 0.8979
Trypanosoma brucei Biotin--acetyl-CoA-carboxylase ligase, putative 0.0178 0.4444 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0018 0.0028 0.0029
Plasmodium falciparum biotin protein ligase, putative 0.0178 0.4444 1
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0018 0.0028 0.0029
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0018 0.0028 0.0029
Loa Loa (eye worm) hypothetical protein 0.0162 0.3991 0.443
Toxoplasma gondii cytochrome p450 superfamily protein 0.0018 0.0028 1
Giardia lamblia Hypothetical protein 0.0178 0.4444 0.5
Echinococcus multilocularis biotin protein ligase 0.0178 0.4444 0.4934
Trypanosoma cruzi Biotin--acetyl-CoA-carboxylase ligase, putative 0.0178 0.4444 1
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0018 0.0028 0.0029
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0018 0.0028 0.0028
Mycobacterium tuberculosis Possible bifunctional protein BirA: biotin operon repressor + biotin--[acetyl-CoA-carboxylase] synthetase (biotin--protein ligas 0.0162 0.3991 0.3991
Brugia malayi Cytochrome P450 family protein 0.0018 0.0028 0.0031
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0018 0.0028 0.0029
Brugia malayi Protein kinase domain containing protein 0.0345 0.9008 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0018 0.0028 0.0028
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0345 0.9008 1
Leishmania major biotin/lipoate protein ligase-like protein 0.0178 0.4444 1
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0345 0.9008 1
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0347 0.9072 1
Echinococcus granulosus 5'partial|biotin protein ligase 0.0162 0.3991 0.4398
Entamoeba histolytica biotin--acetyl-CoA-carboxylase ligase, putative 0.0178 0.4444 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0018 0.0028 0.0028
Mycobacterium ulcerans bifunctional protein BirA 0.0364 0.9546 1
Echinococcus granulosus cytochrome P450 2K1 0.0018 0.0028 0.003
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0018 0.0028 0.0029
Loa Loa (eye worm) hypothetical protein 0.0162 0.3991 0.443
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0028 0.0031
Leishmania major cytochrome p450-like protein 0.0018 0.0028 0.0062
Plasmodium vivax biotin--[acetyl-CoA-carboxylase] synthetase, putative 0.0178 0.4444 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0018 0.0028 0.0028
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0018 0.0028 0.0029
Plasmodium falciparum biotin--acetyl-CoA-carboxylase, putative 0.0178 0.4444 1
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0018 0.0028 0.0029
Echinococcus multilocularis N terminal of biotin protein ligase 0.0162 0.3991 0.443
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0018 0.0028 0.0062
Schistosoma mansoni cytochrome P450 0.0018 0.0028 0.0062
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0018 0.0028 0.0029
Mycobacterium leprae POSSIBLE BIFUNCTIONAL PROTEIN BirA: BIOTIN OPERON REPRESSOR + BIOTIN--[ACETYL-COA-CARBOXYLASE] SYNTHETASE (BIOTIN--PROTEIN LIGAS 0.0162 0.3991 1
Trypanosoma cruzi cytochrome P450, putative 0.0018 0.0028 0.0062
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0018 0.0028 0.0029
Echinococcus multilocularis biotin protein ligase 0.0178 0.4444 0.4934
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0018 0.0028 0.0028
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0018 0.0028 0.0028
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0018 0.0028 0.0062
Schistosoma mansoni hypothetical protein 0.0018 0.0028 0.0062
Echinococcus multilocularis 0.0018 0.0028 0.0031
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0028 0.0031
Chlamydia trachomatis biotin synthetase 0.0178 0.4444 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0018 0.0028 0.0028
Trypanosoma brucei cytochrome P450, putative 0.0018 0.0028 0.0062
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0018 0.0028 0.0028
Brugia malayi Cytochrome P450 family protein 0.0018 0.0028 0.0031

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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

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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