Detailed information for compound 104544

Basic information

Technical information
  • TDR Targets ID: 104544
  • Name: (4-benzoylphenyl) sulfamate
  • MW: 277.296 | Formula: C13H11NO4S
  • H donors: 1 H acceptors: 3 LogP: 2.13 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)c1ccc(cc1)OS(=O)(=O)N
  • InChi: 1S/C13H11NO4S/c14-19(16,17)18-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,(H2,14,16,17)
  • InChiKey: LWUJBMNPWUQTGS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • sulfamic acid (4-benzoylphenyl) ester
  • [4-(phenylcarbonyl)phenyl] sulfamate
  • [4-(benzoyl)phenyl] sulfamate
  • sulfamic acid [4-(oxo-phenylmethyl)phenyl] ester
  • sulfamic acid [4-(benzoyl)phenyl] ester
  • (4-phenylcarbonylphenyl) sulfamate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0028 0 0.5
Schistosoma mansoni hypothetical protein 0.0172 0.1797 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.1482 1
Schistosoma mansoni hypothetical protein 0.0053 0.0303 0.1689
Echinococcus granulosus geminin 0.0172 0.1797 1
Echinococcus multilocularis geminin 0.0172 0.1797 1
Brugia malayi hypothetical protein 0.0347 0.398 1
Onchocerca volvulus Bile acid receptor homolog 0.0028 0 0.5
Mycobacterium ulcerans proteasome PrcA 0.083 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0028 0 0.5
Schistosoma mansoni hypothetical protein 0.0172 0.1797 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0028 0 0.5
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.083 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.1 uM Inhibition of human steroid sulfatase compared to EMATE ChEMBL. 12127511
IC50 (binding) = 5.1 uM Inhibition of human steroid sulfatase compared to EMATE ChEMBL. 12127511
IC50 (binding) = 63 uM Inhibition of Estrone sulfatase ChEMBL. 11277533
IC50 (binding) = 63 uM Inhibition of estrone sulfatase (ES) ChEMBL. 11549461
IC50 (binding) = 63 uM Inhibition of Estrone sulfatase ChEMBL. 11277533
IC50 (binding) = 63 uM Inhibition of estrone sulfatase (ES) ChEMBL. 11549461
Inhibition (binding) < 10 % Inhibition of STS activity in human MCF7 cells at 0.1 uM for 20 hrs in presence of [3H]estrone sulfate ChEMBL. 25992880
Inhibition (binding) = 76.7 % Inhibition of STS activity in human placental microsome at 10 uM in presence of [3H]-estrone sulfate ChEMBL. 25992880
logP (ADMET) = 2.9 Partition coefficient (logP) ChEMBL. 11549461
Potency (binding) = 0.0079 Relative potency compared to EMATE against Estrone sulfatase ChEMBL. 11277533
Potency (binding) = 0.0079 Inhibitory activity against estrone sulfatase relative to Estrone-3-sulfamate (EMATE) ChEMBL. 11549461
Potency (binding) = 0.1905 Relative potency compared to COUMATE against Estrone sulfatase ChEMBL. 11277533
Potency (binding) = 0.1905 Inhibitory activity against estrone sulfatase relative to 4-Methylcoumarin-7-O-sulfamate derivative (COUMATE) ChEMBL. 11549461

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

4 literature references were collected for this gene.

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