Detailed information for compound 1322735

Basic information

Technical information
  • TDR Targets ID: 1322735
  • Name: T5566844
  • MW: 464.535 | Formula: C21H28N4O6S
  • H donors: 1 H acceptors: 5 LogP: 0.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)CN1C(=O)NC2(C1=O)CCCC2
  • InChi: 1S/C21H28N4O6S/c1-2-31-16-5-7-17(8-6-16)32(29,30)24-13-11-23(12-14-24)18(26)15-25-19(27)21(22-20(25)28)9-3-4-10-21/h5-8H,2-4,9-15H2,1H3,(H,22,28)
  • InChiKey: PSYQOMVYAJLBBI-UHFFFAOYSA-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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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 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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0057 0.0079
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0057 0.0455
Entamoeba histolytica protein kinase, putative 0.0575 0.1252 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.003 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0057 0.0221
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0057 0.0221
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1197 0.2681 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.003 0.0112
Loa Loa (eye worm) beta-lactamase 0.0043 0.003 0.0239
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.003 0.0239
Loa Loa (eye worm) hypothetical protein 0.0043 0.003 0.0239
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0575 0.1252 0.4672
Trichomonas vaginalis CMGC family protein kinase 0.0575 0.1252 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.003 0.0239
Echinococcus granulosus protein kinase shaggy 0.0575 0.1252 1
Brugia malayi beta-lactamase 0.0043 0.003 0.0041
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.003 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.003 0.0041
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0575 0.1252 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0575 0.1252 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.003 0.0239
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.003 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.003 0.0112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0057 0.0221
Plasmodium vivax glycogen synthase kinase 3, putative 0.0575 0.1252 0.4672
Brugia malayi beta-lactamase family protein 0.0043 0.003 0.0041
Leishmania major hypothetical protein, conserved 0.0043 0.003 0.0112
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0569 1
Brugia malayi intracellular kinase 0.0575 0.1252 0.1727
Trichomonas vaginalis CMGC family protein kinase 0.0575 0.1252 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0057 0.0221
Plasmodium falciparum glycogen synthase kinase 3 0.0575 0.1252 0.4672
Mycobacterium leprae conserved hypothetical protein 0.0043 0.003 0.5
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0575 0.1252 1
Toxoplasma gondii ABC1 family protein 0.0043 0.003 0.0112
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0575 0.1252 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0057 0.0221
Plasmodium falciparum telomerase reverse transcriptase 0.1197 0.2681 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.003 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.003 0.0239
Entamoeba histolytica protein kinase domain containing protein 0.0575 0.1252 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.003 0.0112
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.003 0.0112
Onchocerca volvulus 0.0575 0.1252 0.1226
Plasmodium vivax telomerase reverse transcriptase, putative 0.1197 0.2681 1
Giardia lamblia Telomerase catalytic subunit 0.1197 0.2681 1
Leishmania major telomerase reverse transcriptase, putative 0.1197 0.2681 1
Toxoplasma gondii RNA-directed DNA polymerase 0.1197 0.2681 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.003 0.0239
Mycobacterium ulcerans beta-lactamase 0.0043 0.003 0.5
Echinococcus multilocularis protein kinase shaggy 0.0575 0.1252 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0057 0.0221
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0575 0.1252 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0575 0.1252 0.4672
Entamoeba histolytica protein kinase domain containing protein 0.0575 0.1252 0.5
Trypanosoma brucei protein kinase, putative 0.0575 0.1252 0.4672
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0057 0.0221
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.003 0.0041
Brugia malayi Telomerase reverse transcriptase 0.3184 0.7249 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.003 0.0239
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1197 0.2681 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0575 0.1252 0.4672
Trypanosoma brucei telomerase reverse transcriptase 0.1197 0.2681 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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

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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