Detailed information for compound 1448181

Basic information

Technical information
  • TDR Targets ID: 1448181
  • Name: 2-hydroxy-5-[(4-methyl-1,4-diazepan-1-yl)sulf onyl]benzoic acid hydrochloride
  • MW: 350.818 | Formula: C13H19ClN2O5S
  • H donors: 2 H acceptors: 5 LogP: -0.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCCN(CC1)S(=O)(=O)c1ccc(c(c1)C(=O)O)O.Cl
  • InChi: 1S/C13H18N2O5S.ClH/c1-14-5-2-6-15(8-7-14)21(19,20)10-3-4-12(16)11(9-10)13(17)18;/h3-4,9,16H,2,5-8H2,1H3,(H,17,18);1H
  • InChiKey: WFMFDPNVSCZLKQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • T5372241

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta 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
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
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
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
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
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
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
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.5597 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1847 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.1847 0.5
Echinococcus multilocularis dna polymerase eta 0.0054 0.9701 0.9633
Trypanosoma brucei unspecified product 0.0023 0.1847 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.9701 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.9701 0.9633
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.1847 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1847 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1847 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Schistosoma mansoni DNA polymerase eta 0.0054 0.9701 0.9633
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1847 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1847 0.1904
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1847 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.5597 0.4775
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1847 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.1847 0.1904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Echinococcus granulosus dna polymerase eta 0.0054 0.9701 0.9633
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.9701 1
Leishmania major DNA polymerase eta, putative 0.0054 0.9701 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.9701 0.9633
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.1847 0.1904
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1847 0.5
Leishmania major DNA polymerase eta, putative 0.0038 0.5597 0.4775

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
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 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 Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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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