Detailed information for compound 1705016

Basic information

Technical information
  • TDR Targets ID: 1705016
  • Name: [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-t hiophen-2-ylbutanoate
  • MW: 345.413 | Formula: C18H19NO4S
  • H donors: 1 H acceptors: 3 LogP: 2.68 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COC(=O)CCC(=O)c1cccs1)NCCc1ccccc1
  • InChi: 1S/C18H19NO4S/c20-15(16-7-4-12-24-16)8-9-18(22)23-13-17(21)19-11-10-14-5-2-1-3-6-14/h1-7,12H,8-11,13H2,(H,19,21)
  • InChiKey: IKDBBSZWVVEHDJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-(2-thienyl)butanoate
  • 4-oxo-4-(2-thienyl)butanoic acid [2-oxo-2-(2-phenylethylamino)ethyl] ester
  • 4-keto-4-(2-thienyl)butyric acid [2-keto-2-(2-phenylethylamino)ethyl] ester
  • [2-oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-yl-butanoate
  • ZINC02640962
  • T5237076

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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
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 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
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
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
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 brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Echinococcus multilocularis neuroligin 0.0049 0.0659 0.1189
Echinococcus multilocularis Mastin 0.0033 0.0334 0.0603
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Loa Loa (eye worm) hypothetical protein 0.0029 0.0262 0.0262
Loa Loa (eye worm) hypothetical protein 0.0287 0.5544 0.5544
Brugia malayi Proteasome A-type and B-type family protein 0.014 0.2522 0.2522
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0112 0.1962 0.3539
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Trypanosoma brucei cytochrome P450, putative 0.0022 0.0122 0.021
Brugia malayi Trypsin family protein 0.0033 0.0334 0.0334
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.014 0.2522 0.5539
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.014 0.2522 0.2522
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0505 1 1
Schistosoma mansoni lipoxygenase 0.0068 0.1063 0.1916
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0797 0.1437
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0659 0.1189
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0112 0.1962 0.4315
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Schistosoma mansoni survival motor neuron protein 0.0051 0.0708 0.1276
Brugia malayi Carboxylesterase family protein 0.0049 0.0659 0.0659
Echinococcus granulosus tissue type plasminogen activator 0.0234 0.4456 0.8037
Echinococcus granulosus BC026374 protein S09 family 0.0049 0.0659 0.1189
Brugia malayi hypothetical protein 0.0033 0.0334 0.0334
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0797 0.1437
Leishmania major proteasome beta 5 subunit, putative 0.014 0.2522 0.5591
Leishmania major hypothetical protein, conserved 0.0234 0.4456 1
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0453 0.0817
Brugia malayi Trypsin family protein 0.0033 0.0334 0.0334
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Loa Loa (eye worm) carboxylesterase 0.0049 0.0659 0.0659
Toxoplasma gondii kringle domain-containing protein 0.0234 0.4456 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0033 0.0334 0.0603
Schistosoma mansoni hypothetical protein 0.0033 0.0334 0.0603
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0708 0.0708
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0049 0.0659 0.2403
Brugia malayi Trypsin family protein 0.0033 0.0334 0.0334
Schistosoma mansoni gliotactin 0.0049 0.0659 0.1189
Brugia malayi Carboxylesterase family protein 0.0287 0.5544 0.5544
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0112 0.1962 0.3539
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0112 0.1962 0.3539
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0262 0.0783
Loa Loa (eye worm) carboxylesterase 0.0049 0.0659 0.0659
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0234 0.4456 1
Brugia malayi Kringle domain containing protein 0.0234 0.4456 0.4456
Echinococcus multilocularis carboxylesterase 5A 0.0287 0.5544 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Echinococcus multilocularis proteasome (prosome, macropain) 0.014 0.2522 0.4549
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.014 0.2522 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Mycobacterium leprae proteasome (beta subunit) PrcB 0.014 0.2522 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Echinococcus granulosus acetylcholinesterase 0.0287 0.5544 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.1962 0.1962
Schistosoma mansoni hypothetical protein 0.0234 0.4456 0.8037
Trypanosoma brucei DNA polymerase IV, putative 0.0032 0.0327 0.1047
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0797 0.1437
Brugia malayi Protein kinase domain containing protein 0.0234 0.4456 0.4456
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Onchocerca volvulus 0.0049 0.0659 0.148
Onchocerca volvulus 0.0033 0.0334 0.075
Echinococcus granulosus proteasome prosome macropain 0.014 0.2522 0.4549
Loa Loa (eye worm) CYP4Cod1 0.0022 0.0122 0.0122
Mycobacterium ulcerans hypothetical protein 0.0033 0.0334 0.0885
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0287 0.5544 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Echinococcus multilocularis enteropeptidase 0.0033 0.0334 0.0603
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Schistosoma mansoni acetylcholinesterase 0.0049 0.0659 0.1189
Echinococcus granulosus transmembrane protease serine 3 0.0033 0.0334 0.0603
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Brugia malayi Trypsin family protein 0.0033 0.0334 0.0334
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0453 0.1563
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0033 0.0334 0.0603
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0797 0.1437
Plasmodium falciparum proteasome subunit beta type-5 0.014 0.2522 0.5661
Giardia lamblia Proteasome subunit beta type 5 precursor 0.014 0.2522 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0797 0.1437
Echinococcus granulosus neuroligin 0.0049 0.0659 0.1189
Echinococcus granulosus para nitrobenzyl esterase 0.0049 0.0659 0.1189
Echinococcus granulosus acetylcholinesterase 0.0287 0.5544 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0098 0.1664 0.3001
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.1962 0.7294
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0049 0.0659 0.0996
Loa Loa (eye worm) carboxylesterase 0.0287 0.5544 0.5544
Loa Loa (eye worm) trypsin family protein 0.0033 0.0334 0.0334
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0112 0.1962 0.4247
Loa Loa (eye worm) acetylcholinesterase 1 0.0287 0.5544 0.5544
Echinococcus multilocularis acetylcholinesterase 0.0287 0.5544 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0049 0.0659 0.2403
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0033 0.0334 0.0603
Brugia malayi Carboxylesterase family protein 0.0049 0.0659 0.0659
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0453 0.1381
Echinococcus granulosus carboxylesterase 5A 0.0287 0.5544 1
Schistosoma mansoni lipoxygenase 0.0098 0.1664 0.3001
Brugia malayi Trypsin-like protease protein 5 0.0033 0.0334 0.0334
Onchocerca volvulus 0.0049 0.0659 0.148
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0112 0.1962 0.7294
Echinococcus multilocularis survival motor neuron protein 1 0.0249 0.4773 0.8608
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.014 0.2522 1
Brugia malayi Cytochrome P450 family protein 0.0022 0.0122 0.0122
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0797 0.0797
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.014 0.2522 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0112 0.1962 0.7294
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0112 0.1962 0.4247
Loa Loa (eye worm) hypothetical protein 0.0234 0.4456 0.4456
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0453 0.1381
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Onchocerca volvulus 0.0049 0.0659 0.148
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0797 0.1437
Trypanosoma cruzi hypothetical protein, conserved 0.0234 0.4456 1
Onchocerca volvulus 0.0049 0.0659 0.148
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0453 0.0765
Onchocerca volvulus 0.0033 0.0334 0.075
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Plasmodium falciparum cysteine repeat modular protein 1 0.0234 0.4456 1
Brugia malayi hypothetical protein 0.0249 0.4773 0.4773
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0122 0.0122
Trypanosoma brucei unspecified product 0.0032 0.0327 0.1047
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Leishmania major cytochrome p450-like protein 0.0022 0.0122 0.0118
Schistosoma mansoni hypothetical protein 0.0051 0.0708 0.1276
Brugia malayi hypothetical protein 0.0049 0.0659 0.0659
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0659 0.1189
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Mycobacterium ulcerans carboxylesterase, LipT 0.0049 0.0659 0.224
Schistosoma mansoni BC026374 protein (S09 family) 0.0049 0.0659 0.1189
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Onchocerca volvulus 0.0033 0.0334 0.075
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0453 0.1563
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0049 0.0659 0.1189
Schistosoma mansoni neuroligin 3 (S09 family) 0.0049 0.0659 0.1189
Loa Loa (eye worm) hypothetical protein 0.0287 0.5544 0.5544
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0262 0.0783
Echinococcus multilocularis BC026374 protein (S09 family) 0.0049 0.0659 0.1189
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0122 0.0122
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0112 0.1962 0.1962
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Onchocerca volvulus 0.0033 0.0334 0.075
Trichomonas vaginalis spcc417.12 protein, putative 0.0049 0.0659 0.0996
Mycobacterium ulcerans proteasome PrcB 0.014 0.2522 1
Brugia malayi Carboxylesterase family protein 0.0049 0.0659 0.0659
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0049 0.0659 0.1189
Echinococcus granulosus ubiquitin specific protease 41 0.0112 0.1962 0.3539
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Echinococcus multilocularis para nitrobenzyl esterase 0.0049 0.0659 0.1189
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0659 0.1189
Echinococcus granulosus glycoprotein Antigen 5 0.0033 0.0334 0.0603
Echinococcus multilocularis glycoprotein Antigen 5 0.0033 0.0334 0.0603
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0049 0.0659 0.2403
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0797 0.1437
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.014 0.2522 0.4549
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0112 0.1962 0.3539
Onchocerca volvulus 0.0234 0.4456 1
Schistosoma mansoni hypothetical protein 0.0033 0.0334 0.0603
Echinococcus granulosus Mastin 0.0033 0.0334 0.0603
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Trypanosoma brucei proteasome subunit beta type-5, putative 0.014 0.2522 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0797 0.0797
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Onchocerca volvulus 0.0049 0.0659 0.148
Echinococcus multilocularis acetylcholinesterase 0.0287 0.5544 1
Onchocerca volvulus 0.0033 0.0334 0.075
Loa Loa (eye worm) hypothetical protein 0.0249 0.4773 0.4773
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0112 0.1962 0.3539
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0453 0.0765
Brugia malayi Carboxylesterase family protein 0.0287 0.5544 0.5544
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0453 0.0765
Echinococcus granulosus survival motor neuron protein 1 0.0249 0.4773 0.8608
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0112 0.1962 0.7717
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Plasmodium vivax proteasome subunit beta type-5, putative 0.014 0.2522 0.5661
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0112 0.1962 0.7717
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0033 0.0334 0.0603
Echinococcus multilocularis transmembrane protease serine 3 0.0033 0.0334 0.0603
Echinococcus multilocularis tissue type plasminogen activator 0.0234 0.4456 0.8037
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Echinococcus multilocularis ubiquitin specific protease 41 0.0112 0.1962 0.3539
Onchocerca volvulus 0.0033 0.0334 0.075
Brugia malayi Carboxylesterase family protein 0.0049 0.0659 0.0659
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0112 0.1962 0.3539
Echinococcus granulosus enteropeptidase 0.0033 0.0334 0.0603
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0098 0.1664 0.3001
Loa Loa (eye worm) TK/ROR protein kinase 0.0234 0.4456 0.4456
Onchocerca volvulus 0.0051 0.0708 0.1588
Brugia malayi polk-prov protein 0.0029 0.0262 0.0262
Brugia malayi Cytochrome P450 family protein 0.0022 0.0122 0.0122
Echinococcus granulosus dna polymerase kappa 0.0038 0.0453 0.0817
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0453 0.0765
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0033 0.0334 0.0334
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.014 0.2522 0.5539

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 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

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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