Detailed information for compound 1324696

Basic information

Technical information
  • TDR Targets ID: 1324696
  • Name: Maybridge3_002670
  • MW: 403.492 | Formula: C21H25NO5S
  • H donors: 2 H acceptors: 4 LogP: 4.43 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1sc(c(c1)C(=O)c1ccc(cc1)OC)NC(=O)CC(CC(=O)O)(C)C
  • InChi: 1S/C21H25NO5S/c1-5-15-10-16(19(26)13-6-8-14(27-4)9-7-13)20(28-15)22-17(23)11-21(2,3)12-18(24)25/h6-10H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
  • InChiKey: UWKJEJHBPGRKIT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-{[5-ethyl-3-(4-methoxybenzoyl)-2-thienyl]amino}-3,3-dimethyl-5-oxopentanoic acid
  • MLS000850421
  • SMR000456439
  • IDI1_014057
  • SR-01000637886-1

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens growth factor, augmenter of liver regeneration Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Babesia bovis human hepatopoietin-like protein, putative Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium knowlesi FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
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
Candida albicans hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium berghei FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum FAD-linked sulfhydryl oxidase ALR, putative Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
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 Augmenter of liver regeneration Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania donovani ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
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
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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 tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hepatopoietin HPO2 Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0648 0.1527
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1501 0.3536
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0648 0.125
Loa Loa (eye worm) hypothetical protein 0.0044 0.0181 0.0181
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.012 0.3264 0.6296
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0648 0.0648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0648 0.1527
Brugia malayi ADAMTS-like protease 0.0088 0.1981 0.1981
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1501 0.1501
Echinococcus multilocularis lysosomal alpha glucosidase 0.0168 0.5185 1
Loa Loa (eye worm) angiogenesis inhibito 0.0045 0.0232 0.0232
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 0.0094 0.5
Loa Loa (eye worm) hepatopoietin HPO2 0.0041 0.0094 0.0094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0648 0.125
Brugia malayi hypothetical protein 0.0083 0.1749 0.1749
Echinococcus granulosus a disintegrin and metalloproteinase with 0.012 0.3264 0.6296
Brugia malayi Glycosyl hydrolases family 31 protein 0.0168 0.5185 0.5185
Onchocerca volvulus 0.0097 0.2338 1
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0083 0.1749 0.412
Echinococcus granulosus lysosomal alpha glucosidase 0.0168 0.5185 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1501 0.2895
Echinococcus granulosus tar DNA binding protein 0.0076 0.1501 0.2895
Echinococcus multilocularis lysosomal alpha glucosidase 0.0168 0.5185 1
Toxoplasma gondii Erv1 / Alr family protein 0.0041 0.0094 0.5
Brugia malayi angiogenesis inhibito 0.0088 0.1981 0.1981
Brugia malayi Matrixin family protein 0.0058 0.0753 0.0753
Schistosoma mansoni alpha-glucosidase 0.0145 0.4245 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0648 0.0648
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1501 0.1501
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1501 0.3536
Loa Loa (eye worm) matrixin family protein 0.0053 0.0561 0.0561
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0041 0.0094 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.1749 0.1749
Echinococcus granulosus adam 0.0083 0.1749 0.3373
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1501 0.3536
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0087 0.1921 0.3706
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0648 0.125
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0041 0.0094 0.0182
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.012 0.3264 0.7691
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0041 0.0094 0.0182
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0041 0.0094 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1501 0.3536
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0087 0.1921 0.3706
Loa Loa (eye worm) hypothetical protein 0.0091 0.2085 0.2085
Leishmania major hypothetical protein, conserved 0.0041 0.0094 0.5
Echinococcus multilocularis adam 0.0083 0.1749 0.3373
Toxoplasma gondii Erv1 / Alr family protein 0.0041 0.0094 0.5
Brugia malayi RNA binding protein 0.0076 0.1501 0.1501
Loa Loa (eye worm) matrixin family protein 0.0058 0.0753 0.0753
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 0.0094 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0168 0.5185 0.5185
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0041 0.0094 0.5
Loa Loa (eye worm) hypothetical protein 0.0288 1 1
Brugia malayi TAR-binding protein 0.0076 0.1501 0.1501
Loa Loa (eye worm) RNA binding protein 0.0076 0.1501 0.1501
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0041 0.0094 0.5
Schistosoma mansoni alpha-glucosidase 0.0145 0.4245 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1501 0.1501
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0648 0.125
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0648 0.1527
Brugia malayi Augmenter of liver regeneration 0.0041 0.0094 0.0094
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1501 0.3536
Onchocerca volvulus Papilin homolog 0.0091 0.2085 0.8574

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 4.255 uM PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] ChEMBL. No reference
Potency (functional) 3.5481 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) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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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