Detailed information for compound 137535

Basic information

Technical information
  • TDR Targets ID: 137535
  • Name: (4-acetylphenyl) sulfamate
  • MW: 215.226 | Formula: C8H9NO4S
  • H donors: 1 H acceptors: 3 LogP: 0.47 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)c1ccc(cc1)OS(=O)(=O)N
  • InChi: 1S/C8H9NO4S/c1-6(10)7-2-4-8(5-3-7)13-14(9,11)12/h2-5H,1H3,(H2,9,11,12)
  • InChiKey: NNULMIASCQGDTR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • sulfamic acid (4-acetylphenyl) ester
  • (4-ethanoylphenyl) 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
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0529 0.056
Echinococcus multilocularis cyclin B 0.0066 0.0942 0.2232
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0357 0.0729
Trichomonas vaginalis cyclin A, putative 0.0066 0.0942 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.016 0.3964 1
Trichomonas vaginalis cyclin B, putative 0.0066 0.0942 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0066 0.0942 1
Loa Loa (eye worm) cyclin domain-containing protein 0.016 0.3964 1
Trichomonas vaginalis cyclin D, putative 0.0039 0.0073 0.078
Echinococcus multilocularis cyclin dependent kinase 5 0.0047 0.0357 0.0729
Brugia malayi Cyclin, N-terminal domain containing protein 0.016 0.3964 0.3741
Trichomonas vaginalis cyclins, putative 0.0066 0.0942 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.016 0.3964 1
Schistosoma mansoni cyclin B3 0.016 0.3964 1
Trichomonas vaginalis cyclins, putative 0.0066 0.0942 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0942 0.1695
Echinococcus multilocularis cyclin dependent kinase 0.0047 0.0357 0.0729
Echinococcus multilocularis protein kinase shaggy 0.0053 0.0529 0.117
Plasmodium vivax glycogen synthase kinase 3, putative 0.0053 0.0529 1
Trypanosoma cruzi cyclin, putative 0.0066 0.0942 1
Brugia malayi intracellular kinase 0.0053 0.0529 0.0178
Entamoeba histolytica cyclin, putative 0.0066 0.0942 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0047 0.0357 0.0729
Giardia lamblia Kinase, CMGC CDK 0.0047 0.0357 0.3267
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0053 0.0529 0.117
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0047 0.0357 0.0729
Trypanosoma brucei protein kinase, putative 0.0053 0.0529 0.2935
Giardia lamblia G2/mitotic-specific cyclin B 0.0066 0.0942 1
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0529 0.5243
Echinococcus granulosus cyclin dependent kinase 0.0047 0.0357 0.0729
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0073 0.078
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0047 0.0357 0.0089
Trypanosoma cruzi cyclin 6, putative 0.0066 0.0942 1
Trichomonas vaginalis cyclins, putative 0.0039 0.0073 0.078
Loa Loa (eye worm) hypothetical protein 0.0147 0.356 0.8888
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0053 0.0529 0.117
Onchocerca volvulus 0.0066 0.0942 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0047 0.0357 0.0089
Trypanosoma cruzi cyclin, putative 0.0066 0.0942 1
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0357 0.3793
Brugia malayi Cyclin, N-terminal domain containing protein 0.0066 0.0942 0.0606
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0053 0.0529 0.2935
Trypanosoma cruzi CYC2-like cyclin, putative 0.0066 0.0942 1
Trichomonas vaginalis cyclin B, putative 0.0066 0.0942 1
Trichomonas vaginalis cyclin D, putative 0.0039 0.0073 0.078
Brugia malayi Cyclin, N-terminal domain containing protein 0.0066 0.0942 0.0606
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0053 0.0529 0.117
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0357 0.3793
Trichomonas vaginalis cyclin B3, putative 0.0039 0.0073 0.078
Giardia lamblia Kinase, CMGC CDK 0.0047 0.0357 0.3267
Echinococcus granulosus cyclin dependent kinase 1 0.0047 0.0357 0.0729
Echinococcus granulosus cyclin dependent kinase 5 0.0047 0.0357 0.0729
Trichomonas vaginalis cyclin B, putative 0.0039 0.0073 0.078
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0529 0.5243
Trichomonas vaginalis cyclins, putative 0.0066 0.0942 1
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0529 0.5243
Echinococcus granulosus protein kinase shaggy 0.0053 0.0529 0.117
Trichomonas vaginalis cyclin B, putative 0.0066 0.0942 1
Entamoeba histolytica protein kinase, putative 0.0053 0.0529 0.5243
Plasmodium falciparum glycogen synthase kinase 3 0.0053 0.0529 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0053 0.0529 1
Leishmania major cyclin 0.0066 0.0942 1
Trichomonas vaginalis cyclin B, putative 0.0066 0.0942 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0047 0.0357 0.0089
Trichomonas vaginalis cyclins, putative 0.0066 0.0942 1
Trypanosoma brucei mitotic cyclin 6 0.0066 0.0942 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0047 0.0357 0.3267
Loa Loa (eye worm) hypothetical protein 0.0066 0.0942 0.1695
Schistosoma mansoni cyclin B 0.0066 0.0942 0.2232
Entamoeba histolytica cell division protein kinase 2, putative 0.0047 0.0357 0.3267
Echinococcus granulosus cyclin B 0.0066 0.0942 0.2232
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0529 0.5614
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0529 0.5614
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0529 0.056
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0357 0.0729
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0357 0.3793
Echinococcus multilocularis cyclin dependent kinase 1 0.0047 0.0357 0.0729
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0529 0.5243
Plasmodium falciparum protein kinase 5 0.0047 0.0357 0.6231
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0053 0.0529 0.2935

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.4 uM Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-estrone sulphate as substrate incubated for 20 mins by scintillation counting method ChEMBL. 26974384
IC50 (binding) = 302 uM Inhibition of Estrone sulfatase ChEMBL. 11277533
IC50 (binding) = 302 uM Inhibition of estrone sulfatase (ES) ChEMBL. 11549461
IC50 (binding) = 302 uM Inhibition of Estrone sulfatase ChEMBL. 11277533
IC50 (binding) = 302 uM Inhibition of estrone sulfatase (ES) ChEMBL. 11549461
logP (ADMET) = 1.1 Partition coefficient (logP) ChEMBL. 11549461
Potency (binding) = 0.0016 Relative potency compared to EMATE against Estrone sulfatase ChEMBL. 11277533
Potency (binding) = 0.0016 Inhibitory activity against estrone sulfatase relative to Estrone-3-sulfamate (EMATE) ChEMBL. 11549461
Potency (binding) = 0.0397 Relative potency compared to COUMATE against Estrone sulfatase ChEMBL. 11277533
Potency (binding) = 0.0397 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

3 literature references were collected for this gene.

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