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
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
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
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
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Schistosoma mansoni lipoxygenase 0.0098 0.1664 0.3001
Echinococcus multilocularis Mastin 0.0033 0.0334 0.0603
Echinococcus multilocularis acetylcholinesterase 0.0287 0.5544 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0797 0.1437
Echinococcus multilocularis transmembrane protease serine 3 0.0033 0.0334 0.0603
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0262 0.0783
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Loa Loa (eye worm) hypothetical protein 0.0249 0.4773 0.4773
Leishmania major cytochrome p450-like protein 0.0022 0.0122 0.0118
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Onchocerca volvulus 0.0049 0.0659 0.148
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0234 0.4456 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0234 0.4456 0.4456
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Trichomonas vaginalis spcc417.12 protein, putative 0.0049 0.0659 0.0996
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Brugia malayi 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
Echinococcus granulosus ubiquitin specific protease 41 0.0112 0.1962 0.3539
Onchocerca volvulus 0.0049 0.0659 0.148
Trypanosoma brucei proteasome subunit beta type-5, putative 0.014 0.2522 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.014 0.2522 0.5539
Echinococcus multilocularis survival motor neuron protein 1 0.0249 0.4773 0.8608
Brugia malayi Carboxylesterase family protein 0.0049 0.0659 0.0659
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0659 0.1189
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Echinococcus multilocularis para nitrobenzyl esterase 0.0049 0.0659 0.1189
Brugia malayi Carboxylesterase family protein 0.0287 0.5544 0.5544
Loa Loa (eye worm) hypothetical protein 0.0234 0.4456 0.4456
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Trypanosoma cruzi hypothetical protein, conserved 0.0234 0.4456 1
Trypanosoma brucei DNA polymerase IV, putative 0.0032 0.0327 0.1047
Loa Loa (eye worm) carboxylesterase 0.0287 0.5544 0.5544
Loa Loa (eye worm) trypsin family protein 0.0033 0.0334 0.0334
Toxoplasma gondii kringle domain-containing protein 0.0234 0.4456 1
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
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0453 0.0765
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0112 0.1962 0.7294
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0112 0.1962 0.3539
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0453 0.1563
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0112 0.1962 0.7717
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.014 0.2522 1
Brugia malayi Carboxylesterase family protein 0.0049 0.0659 0.0659
Brugia malayi hypothetical protein 0.0033 0.0334 0.0334
Echinococcus granulosus acetylcholinesterase 0.0287 0.5544 1
Echinococcus granulosus Mastin 0.0033 0.0334 0.0603
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Onchocerca volvulus 0.0033 0.0334 0.075
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0112 0.1962 0.4315
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0453 0.0765
Echinococcus granulosus transmembrane protease serine 3 0.0033 0.0334 0.0603
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0112 0.1962 0.3539
Onchocerca volvulus 0.0051 0.0708 0.1588
Brugia malayi Carboxylesterase family protein 0.0287 0.5544 0.5544
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0112 0.1962 0.7294
Echinococcus multilocularis neuroligin 0.0049 0.0659 0.1189
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0659 0.1189
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0505 1 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0033 0.0334 0.0603
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Brugia malayi Protein kinase domain containing protein 0.0234 0.4456 0.4456
Brugia malayi Trypsin family protein 0.0033 0.0334 0.0334
Giardia lamblia Proteasome subunit beta type 5 precursor 0.014 0.2522 1
Echinococcus granulosus enteropeptidase 0.0033 0.0334 0.0603
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0098 0.1664 0.3001
Echinococcus multilocularis tissue type plasminogen activator 0.0234 0.4456 0.8037
Plasmodium vivax proteasome subunit beta type-5, putative 0.014 0.2522 0.5661
Loa Loa (eye worm) acetylcholinesterase 1 0.0287 0.5544 0.5544
Brugia malayi hypothetical protein 0.0249 0.4773 0.4773
Mycobacterium leprae proteasome (beta subunit) PrcB 0.014 0.2522 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Schistosoma mansoni hypothetical protein 0.0033 0.0334 0.0603
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Trichomonas vaginalis conserved hypothetical protein 0.0112 0.1962 0.7294
Brugia malayi Carboxylesterase family protein 0.0049 0.0659 0.0659
Trypanosoma brucei unspecified product 0.0032 0.0327 0.1047
Onchocerca volvulus 0.0049 0.0659 0.148
Brugia malayi Cytochrome P450 family protein 0.0022 0.0122 0.0122
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0453 0.1381
Leishmania major proteasome beta 5 subunit, putative 0.014 0.2522 0.5591
Onchocerca volvulus 0.0033 0.0334 0.075
Brugia malayi Trypsin family protein 0.0033 0.0334 0.0334
Brugia malayi Cytochrome P450 family protein 0.0022 0.0122 0.0122
Echinococcus multilocularis enteropeptidase 0.0033 0.0334 0.0603
Echinococcus granulosus proteasome prosome macropain 0.014 0.2522 0.4549
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0287 0.5544 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0112 0.1962 0.3539
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0033 0.0334 0.0334
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0453 0.1563
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0122 0.0122
Trypanosoma brucei cytochrome P450, putative 0.0022 0.0122 0.021
Loa Loa (eye worm) hypothetical protein 0.0029 0.0262 0.0262
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0112 0.1962 0.4247
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0098 0.1664 0.3001
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0122 0.0122
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0049 0.0659 0.1189
Plasmodium falciparum proteasome subunit beta type-5 0.014 0.2522 0.5661
Echinococcus multilocularis ubiquitin specific protease 41 0.0112 0.1962 0.3539
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Echinococcus granulosus survival motor neuron protein 1 0.0249 0.4773 0.8608
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0033 0.0334 0.0603
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Echinococcus multilocularis acetylcholinesterase 0.0287 0.5544 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0112 0.1962 0.3539
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0049 0.0659 0.0996
Mycobacterium tuberculosis Carboxylesterase LipT 0.0049 0.0659 0.2403
Schistosoma mansoni survival motor neuron protein 0.0051 0.0708 0.1276
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0049 0.0659 0.2403
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Leishmania major hypothetical protein, conserved 0.0234 0.4456 1
Brugia malayi Trypsin family protein 0.0033 0.0334 0.0334
Onchocerca volvulus 0.0049 0.0659 0.148
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.014 0.2522 0.4549
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0049 0.0659 0.1189
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0112 0.1962 0.1962
Echinococcus multilocularis BC026374 protein (S09 family) 0.0049 0.0659 0.1189
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0262 0.0783
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0112 0.1962 0.7717
Mycobacterium ulcerans proteasome PrcB 0.014 0.2522 1
Loa Loa (eye worm) carboxylesterase 0.0049 0.0659 0.0659
Onchocerca volvulus 0.0033 0.0334 0.075
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Onchocerca volvulus 0.0234 0.4456 1
Onchocerca volvulus 0.0033 0.0334 0.075
Echinococcus multilocularis carboxylesterase 5A 0.0287 0.5544 1
Brugia malayi Trypsin-like protease protein 5 0.0033 0.0334 0.0334
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0453 0.1381
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.014 0.2522 0.5539
Mycobacterium ulcerans hypothetical protein 0.0033 0.0334 0.0885
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0797 0.1437
Schistosoma mansoni hypothetical protein 0.0033 0.0334 0.0603
Onchocerca volvulus 0.0033 0.0334 0.075
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0453 0.0765
Echinococcus multilocularis proteasome (prosome, macropain) 0.014 0.2522 0.4549
Schistosoma mansoni gliotactin 0.0049 0.0659 0.1189
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Plasmodium falciparum cysteine repeat modular protein 1 0.0234 0.4456 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0033 0.0334 0.0603
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.014 0.2522 1
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0453 0.0817
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0797 0.1437
Schistosoma mansoni lipoxygenase 0.0068 0.1063 0.1916
Echinococcus granulosus carboxylesterase 5A 0.0287 0.5544 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0797 0.1437
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Brugia malayi polk-prov protein 0.0029 0.0262 0.0262
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Loa Loa (eye worm) hypothetical protein 0.0112 0.1962 0.1962
Brugia malayi Carboxylesterase family protein 0.0049 0.0659 0.0659
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0797 0.1437
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0112 0.1962 0.3539
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0049 0.0659 0.2403
Echinococcus granulosus dna polymerase kappa 0.0038 0.0453 0.0817
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0112 0.1962 0.3539
Schistosoma mansoni hypothetical protein 0.0051 0.0708 0.1276
Loa Loa (eye worm) carboxylesterase 0.0049 0.0659 0.0659
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0797 0.1437
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0033 0.0334 0.0603
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Mycobacterium ulcerans carboxylesterase, LipT 0.0049 0.0659 0.224
Schistosoma mansoni neuroligin 3 (S09 family) 0.0049 0.0659 0.1189
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0453 0.0765
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Brugia malayi Proteasome A-type and B-type family protein 0.014 0.2522 0.2522
Echinococcus granulosus neuroligin 0.0049 0.0659 0.1189
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.014 0.2522 0.2522
Schistosoma mansoni BC026374 protein (S09 family) 0.0049 0.0659 0.1189
Loa Loa (eye worm) hypothetical protein 0.0049 0.0659 0.0659
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0659 0.1189
Onchocerca volvulus 0.0049 0.0659 0.148
Echinococcus multilocularis glycoprotein Antigen 5 0.0033 0.0334 0.0603
Schistosoma mansoni acetylcholinesterase 0.0049 0.0659 0.1189
Loa Loa (eye worm) hypothetical protein 0.0287 0.5544 0.5544
Echinococcus granulosus acetylcholinesterase 0.0287 0.5544 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0797 0.1437
Brugia malayi Kringle domain containing protein 0.0234 0.4456 0.4456
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.014 0.2522 1
Loa Loa (eye worm) CYP4Cod1 0.0022 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0797 0.0797
Loa Loa (eye worm) hypothetical protein 0.0287 0.5544 0.5544
Echinococcus granulosus tissue type plasminogen activator 0.0234 0.4456 0.8037
Echinococcus granulosus para nitrobenzyl esterase 0.0049 0.0659 0.1189
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0708 0.0708
Onchocerca volvulus 0.0033 0.0334 0.075
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0453 0.1563
Echinococcus granulosus BC026374 protein S09 family 0.0049 0.0659 0.1189
Schistosoma mansoni hypothetical protein 0.0234 0.4456 0.8037
Schistosoma mansoni cercarial elastase (S01 family) 0.0033 0.0334 0.0603
Loa Loa (eye worm) hypothetical protein 0.0033 0.0334 0.0334
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0033 0.0334 0.0603
Brugia malayi Trypsin family protein 0.0033 0.0334 0.0334
Echinococcus granulosus glycoprotein Antigen 5 0.0033 0.0334 0.0603

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.