Detailed information for compound 1247794

Basic information

Technical information
  • TDR Targets ID: 1247794
  • Name: T5302373
  • MW: 429.532 | Formula: C22H27N3O4S
  • H donors: 2 H acceptors: 4 LogP: 1.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC(c1ccccc1)NC(=O)C)Nc1cccc(c1)S(=O)(=O)N1CCCCC1
  • InChi: 1S/C22H27N3O4S/c1-17(26)23-21(18-9-4-2-5-10-18)16-22(27)24-19-11-8-12-20(15-19)30(28,29)25-13-6-3-7-14-25/h2,4-5,8-12,15,21H,3,6-7,13-14,16H2,1H3,(H,23,26)(H,24,27)
  • InChiKey: HXLHDSLUBYPYSH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000153687
  • MLS000566739

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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 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
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 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
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
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
Loa Loa (eye worm) RNA binding protein 0.0134 0.3047 0.7677
Schistosoma mansoni hypothetical protein 0.0171 0.4351 1
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0028 0.0064
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0267 0.0234
Loa Loa (eye worm) hypothetical protein 0.0105 0.2024 0.5074
Loa Loa (eye worm) hypothetical protein 0.0049 0.0033 0.0013
Brugia malayi hypothetical protein 0.016 0.3961 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0075 0.0949 0.0919
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3047 0.7003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0267 0.0613
Schistosoma mansoni hypothetical protein 0.0075 0.0949 0.2181
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3047 0.7003
Loa Loa (eye worm) hypothetical protein 0.0146 0.3468 0.8747
Echinococcus multilocularis tar DNA binding protein 0.0134 0.3047 0.3024
Brugia malayi latrophilin 2 splice variant baaae 0.0105 0.2024 0.5109
Echinococcus multilocularis geminin 0.0171 0.4351 0.4333
Schistosoma mansoni hypothetical protein 0.0049 0.0033 0.0076
Echinococcus granulosus tar DNA binding protein 0.0134 0.3047 0.3024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0267 0.0613
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0075 0.0949 0.0919
Brugia malayi TAR-binding protein 0.0134 0.3047 0.7694
Schistosoma mansoni hypothetical protein 0.0049 0.0033 0.0076
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0267 0.0613
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3047 0.7003
Brugia malayi hypoxia-induced factor 1 0.0148 0.3523 0.8896
Brugia malayi Cytochrome P450 family protein 0.0058 0.0372 0.094
Loa Loa (eye worm) hypoxia-induced factor 1 0.0148 0.3523 0.8889
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3047 0.7003
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.3047 0.7677
Schistosoma mansoni transcription factor LCR-F1 0.0075 0.0949 0.2181
Onchocerca volvulus 0.0146 0.3468 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0267 0.0607
Schistosoma mansoni hypothetical protein 0.0049 0.0033 0.0076
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.0372 0.0875
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0154 0.3739 0.944
Entamoeba histolytica hypothetical protein 0.0075 0.0949 0.5
Entamoeba histolytica hypothetical protein 0.0075 0.0949 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.3739 0.9436
Entamoeba histolytica hypothetical protein 0.0075 0.0949 0.5
Brugia malayi hypothetical protein 0.0146 0.3468 0.8756
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0033 0.0084
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0267 0.0673
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0267 0.0234
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0267 0.0234
Brugia malayi hypothetical protein 0.0075 0.0949 0.2396
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0033 0.0013
Brugia malayi Calcitonin receptor-like protein seb-1 0.0154 0.3739 0.944
Brugia malayi RNA binding protein 0.0134 0.3047 0.7694
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0267 0.0234
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3047 0.7003
Loa Loa (eye worm) hypothetical protein 0.016 0.3961 1
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.3047 0.7694
Schistosoma mansoni hypothetical protein 0.0171 0.4351 1
Schistosoma mansoni hypothetical protein 0.0049 0.0033 0.0076
Echinococcus multilocularis tumor protein p63 0.0331 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0154 0.3739 0.9436
Entamoeba histolytica hypothetical protein 0.0075 0.0949 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0033 0.0084
Loa Loa (eye worm) TAR-binding protein 0.0134 0.3047 0.7677
Echinococcus granulosus geminin 0.0171 0.4351 0.4333
Schistosoma mansoni hypothetical protein 0.0105 0.2024 0.465

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 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) 16.5113 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 (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 50.1187 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

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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