Detailed information for compound 1887244

Basic information

Technical information
  • TDR Targets ID: 1887244
  • Name: ST5057880
  • MW: 440.558 | Formula: C23H28N4O3S
  • H donors: 1 H acceptors: 3 LogP: 3.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)N/N=C\C(=C\c1ccccc1)\C
  • InChi: 1S/C23H28N4O3S/c1-19-8-10-22(11-9-19)31(29,30)27-14-12-26(13-15-27)18-23(28)25-24-17-20(2)16-21-6-4-3-5-7-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,25,28)/b20-16+,24-17-
  • InChiKey: FPCBJIVBVJNKFV-DZJHMMJTSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Saccharomyces cerevisiae Rce1p Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma cruzi CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum ko:K08658 prenyl protein peptidase, putative Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma brucei CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma brucei gambiense CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48), putative Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi CAAX amino terminal protease family protein Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Entamoeba histolytica CAAX prenyl protease family Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
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
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
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
Leishmania braziliensis CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania mexicana CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania donovani CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania infantum CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum expressed protein Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Brugia malayi CAAX amino terminal protease family protein 0.0111 0.4376 0.4376
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0756 0.0921
Loa Loa (eye worm) hypothetical protein 0.0111 0.4376 0.4376
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0756 0.0921
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0111 0.4376 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0756 0.0921
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 0.4376 0.533
Onchocerca volvulus 0.0114 0.4581 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0756 0.0756
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0756 0.0756
Giardia lamblia Hypothetical protein 0.0111 0.4376 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0756 0.0756
Trypanosoma brucei CAAX amino terminal protease, putative 0.0111 0.4376 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0111 0.4376 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.821 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 1 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 0.4376 0.533
Entamoeba histolytica CAAX prenyl protease family 0.0111 0.4376 1
Echinococcus granulosus CAAX prenyl protease 2 0.0111 0.4376 0.4376
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0111 0.4376 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0756 0.0756
Schistosoma mansoni alpha-glucosidase 0.0169 0.821 1
Echinococcus multilocularis CAAX prenyl protease 2 0.0111 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.006 0.1081 0.1081
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0111 0.4376 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0756 0.0756
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1081 0.1081
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1081 0.1081
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1081 0.1081
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0756 0.0756

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 4.296 uM PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
AC50 (binding) = 59.33 uM PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
IC50 (functional) 64 uM PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782] ChEMBL. No reference
Potency (functional) 1.4125 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) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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