Detailed information for compound 1214415

Basic information

Technical information
  • TDR Targets ID: 1214415
  • Name: 3-(4-acetamidophenyl)sulfonylpropanoic acid
  • MW: 271.29 | Formula: C11H13NO5S
  • H donors: 2 H acceptors: 5 LogP: -0.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCS(=O)(=O)c1ccc(cc1)NC(=O)C
  • InChi: 1S/C11H13NO5S/c1-8(13)12-9-2-4-10(5-3-9)18(16,17)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
  • InChiKey: OHZRFPJQOHWDNK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(4-acetamidophenyl)sulfonylpropionic acid
  • 3-(4-Acetylamino-benzenesulfonyl)-propionic acid
  • BAS 00093763
  • SMR000124868
  • Oprea1_086481
  • ST5000133
  • MLS000067434
  • Oprea1_814102
  • TimTec1_006704

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.6683 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0139 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.3045 0.3045
Schistosoma mansoni hypothetical protein 0.0031 0.1692 0.2292
Brugia malayi jmjC domain containing protein 0.0019 0.0203 0.0065
Loa Loa (eye worm) hypothetical protein 0.0019 0.0203 0.0203
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.2227 0.308
Leishmania major hypothetical protein, conserved 0.0019 0.0203 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0595 0.0696
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.6683 0.9656
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.3422 0.5017
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0139 0.5
Echinococcus multilocularis lysine specific demethylase 6a 0.0019 0.0203 0.0098
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0139 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0595 0.0672
Schistosoma mansoni hypothetical protein 0.0031 0.1692 0.2292
Brugia malayi Bromodomain containing protein 0.0073 0.6989 0.6946
Schistosoma mansoni hypothetical protein 0.0031 0.1692 0.2292
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0019 0.0203 1
Echinococcus granulosus GPCR family 2 0.0031 0.1692 0.2292
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0203 0.0203
Echinococcus granulosus zinc finger protein 0.0019 0.0233 0.0138
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.3422 0.4845
Echinococcus granulosus jumonji domain containing 1A 0.0019 0.0203 0.0094
Loa Loa (eye worm) hypothetical protein 0.0031 0.1692 0.1692
Brugia malayi jmjC domain containing protein 0.0071 0.6683 0.6636
Schistosoma mansoni hypothetical protein 0.0067 0.6155 0.8877
Echinococcus multilocularis GPCR, family 2 0.0031 0.1692 0.2373
Loa Loa (eye worm) hypothetical protein 0.0019 0.0203 0.0203
Schistosoma mansoni jumonji domain containing protein 0.0019 0.0203 0.0094
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.6683 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0203 0.0203
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.2227 0.319
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0139 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.2524 0.2524
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0139 0.5
Echinococcus multilocularis phd:f box containing protein 0.0019 0.0203 0.0098
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0362 0.0362
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.1692 0.1575
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0203 0.0203
Brugia malayi jmjC domain containing protein 0.0019 0.0203 0.0065
Schistosoma mansoni hypothetical protein 0.0031 0.1692 0.2292
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0019 0.0203 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.3422 0.4845
Plasmodium vivax JmjC domain containing protein 0.0019 0.0203 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2812 0.2812
Schistosoma mansoni phosphatidylserine receptor 0.0019 0.0203 0.0094
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0019 0.0203 0.0094
Schistosoma mansoni zinc finger protein 0.0019 0.0233 0.0138
Echinococcus granulosus lysine specific demethylase 5A 0.0073 0.6916 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.6155 0.61
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0019 0.0203 1
Echinococcus multilocularis zinc finger protein 0.0019 0.0233 0.0143
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.6916 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.5124 0.7617
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.3422 0.4845
Echinococcus multilocularis JmjC domain containing protein 4 0.0019 0.0203 0.0098
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0139 0.5
Echinococcus granulosus lysine specific demethylase 6a 0.0019 0.0203 0.0094
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.3422 0.4845
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0203 0.0203
Schistosoma mansoni protein phosphatase 2C 0.0019 0.0203 0.0094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.3422 0.5017
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.0203 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.6916 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.1692 0.2292
Echinococcus granulosus phd:f box containing protein 0.0019 0.0203 0.0094
Brugia malayi PHD-finger family protein 0.0024 0.0883 0.0755
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.3422 0.333
Brugia malayi Latrophilin receptor protein 2 0.0031 0.1692 0.1575
Schistosoma mansoni jumonji domain containing protein 0.0071 0.6683 0.9656
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.3422 0.3422
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.3422 0.4845
Brugia malayi Bromodomain containing protein 0.0038 0.2515 0.241
Loa Loa (eye worm) hypothetical protein 0.0067 0.6155 0.6155
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0021 0.0436 0.0438
Schistosoma mansoni bromodomain containing protein 0.0062 0.556 0.8
Brugia malayi jmjC domain containing protein 0.0019 0.0203 0.0065
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0595 0.0672
Echinococcus granulosus JmjC domain containing protein 4 0.0019 0.0203 0.0094
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.1692 0.2373
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.1692 0.1692
Schistosoma mansoni hypothetical protein 0.002 0.0362 0.0329
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0139 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.5124 0.7356
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.1692 0.2373
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.1692 0.2292
Brugia malayi jmjC domain containing protein 0.0019 0.0203 0.0065
Schistosoma mansoni phd/f-box containing protein 0.0019 0.0203 0.0094
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.6916 0.6916
Loa Loa (eye worm) hypothetical protein 0.0069 0.6467 0.6467
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.0203 1
Echinococcus multilocularis jumonji domain containing 1A 0.0019 0.0203 0.0098
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0021 0.0436 0.0453
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 1 1
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0.0203 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0139 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0139 0.0139
Brugia malayi jmjC domain containing protein 0.0073 0.6916 0.6872
Loa Loa (eye worm) hypothetical protein 0.0098 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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