Detailed information for compound 977741

Basic information

Technical information
  • TDR Targets ID: 977741
  • Name: [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-y l)methyl]phenyl] sulfamate
  • MW: 425.44 | Formula: C15H15N5O6S2
  • H donors: 2 H acceptors: 6 LogP: 1.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NS(=O)(=O)Oc1ccc(cc1)C(n1cncn1)c1ccc(cc1)OS(=O)(=O)N
  • InChi: 1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(8-4-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24)
  • InChiKey: NOCLDVNYMUPLRM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • sulfamic acid [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens steroid sulfatase (microsomal), isozyme S Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_130476 All targets in OG5_130476
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans arylsulfatase AtsB steroid sulfatase (microsomal), isozyme S 583 aa 470 aa 23.6 %
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0147 0.268 1
Mycobacterium leprae PROBABLE GLUTAMINE-DEPENDENT NAD(+) SYNTHETASE NADE (NAD(+) SYNTHASE [GLUTAMINE-HYDROLYSING]) 0.0184 0.4042 0.5
Trypanosoma cruzi NAD+ synthase, putative 0.0184 0.4042 0.5
Plasmodium vivax glutamine-dependent NAD(+) synthetase, putative 0.0184 0.4042 1
Trichomonas vaginalis nh(3)-dependent NAD(+) synthetase, putative 0.0184 0.4042 0.5
Toxoplasma gondii glutamine-dependent NAD(+) synthetase protein, putative 0.0184 0.4042 1
Echinococcus multilocularis GMP synthase (glutamine hydrolyzing) 0.0074 0 0.5
Schistosoma mansoni glutamine-dependent NAD(+) synthetase 0.0111 0.1349 0.3338
Plasmodium falciparum glutamine-dependent NAD(+) synthetase, putative 0.0184 0.4042 1
Trypanosoma brucei NAD+ synthase, putative 0.0184 0.4042 1
Schistosoma mansoni glutamine-dependent NAD(+) synthetase 0.0184 0.4042 1
Entamoeba histolytica NAD synthetase, putative 0.0184 0.4042 0.5
Echinococcus granulosus GMP synthase glutamine hydrolyzing 0.0074 0 0.5
Leishmania major NAD synthase, putative 0.0184 0.4042 1
Mycobacterium tuberculosis Glutamine-dependent NAD(+) synthetase NadE (NAD(+) synthase [glutamine-hydrolysing]) 0.0184 0.4042 0.5
Treponema pallidum NAD synthetase 0.0184 0.4042 0.5
Giardia lamblia NH3-dependent NAD+ synthetase 0.0184 0.4042 0.5
Trypanosoma cruzi NAD+ synthase, putative 0.0184 0.4042 0.5
Mycobacterium ulcerans NAD synthetase 0.0184 0.4042 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3044 nM Inhibition of aromatase activity in human JEG3 cells ChEMBL. 18590272
IC50 (binding) = 3044 nM Inhibition of aromatase (unknown origin) expressed in JEG-3 cells ChEMBL. 25992880
IC50 (binding) > 10000 nM Inhibition of STS activity (unknown origin) expressed in JEG-3 cells ChEMBL. 25992880
IC50 (binding) = 3 uM Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione as substrate after 1 hr by scintillation spectrometry ChEMBL. 26301554
IC50 (binding) > 10 uM Inhibition of steroid sulfatase activity in human JEG3 cells ChEMBL. 18590272
IC50 (binding) > 10 uM Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S as substrate after 1 hr by scintillation spectrometry ChEMBL. 26301554

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

3 literature references were collected for this gene.

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