Detailed information for compound 1427266

Basic information

Technical information
  • TDR Targets ID: 1427266
  • Name: 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)ami no]-N-[(4-chlorophenyl)methyl]acetamide
  • MW: 521.854 | Formula: C23H22BrClN2O3S
  • H donors: 1 H acceptors: 3 LogP: 5.18 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CN(S(=O)(=O)c1ccc(cc1)Br)CCc1ccccc1)NCc1ccc(cc1)Cl
  • InChi: 1S/C23H22BrClN2O3S/c24-20-8-12-22(13-9-20)31(29,30)27(15-14-18-4-2-1-3-5-18)17-23(28)26-16-19-6-10-21(25)11-7-19/h1-13H,14-17H2,(H,26,28)
  • InChiKey: TVVROGLWGGJCOO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-(4-chlorobenzyl)acetamide
  • 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-chlorophenyl)methyl]ethanamide
  • Oprea1_693406
  • 2-[(4-Bromo-benzenesulfonyl)-phenethyl-amino]-N-(4-chloro-benzyl)-acetamide
  • BAS 01360839
  • Oprea1_474008
  • NCGC00099272-01
  • ZINC00858055
  • STOCK2S-51296

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0036 0.0036 0.0034
Brugia malayi Carboxylesterase family protein 0.0068 0.09 0.0888
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.3211 0.3202
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.029 0.029
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0068 0.09 0.0888
Mycobacterium tuberculosis Carboxylesterase LipT 0.0068 0.09 0.5
Brugia malayi Carboxylesterase family protein 0.0068 0.09 0.0888
Onchocerca volvulus 0.0068 0.09 0.1291
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0068 0.09 0.0888
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.3546 0.3537
Brugia malayi Pre-SET motif family protein 0.0036 0.0036 0.0023
Loa Loa (eye worm) hypothetical protein 0.04 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0068 0.09 0.09
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0036 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0216 0.0203
Loa Loa (eye worm) hypothetical protein 0.0068 0.09 0.0888
Onchocerca volvulus 0.0068 0.09 0.1291
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0036 0.0023
Loa Loa (eye worm) hypothetical protein 0.0068 0.09 0.0888
Loa Loa (eye worm) hypothetical protein 0.0068 0.09 0.0888
Echinococcus multilocularis carboxylesterase 5A 0.04 1 1
Loa Loa (eye worm) hypothetical protein 0.04 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.104 0.1028
Schistosoma mansoni neuroligin 3 (S09 family) 0.0068 0.09 0.0888
Mycobacterium ulcerans carboxylesterase, LipT 0.0068 0.09 0.5
Echinococcus granulosus peregrin 0.0035 0.0013 0.0013
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0036 0.0023
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.029 0.0277
Loa Loa (eye worm) hypothetical protein 0.0068 0.09 0.0888
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0391 0.0378
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.029 0.029
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0036 0.0023
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0013 0.0013
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.029 0.0277
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0068 0.09 0.5
Brugia malayi Carboxylesterase family protein 0.0068 0.09 0.0888
Echinococcus granulosus BC026374 protein S09 family 0.0068 0.09 0.09
Echinococcus granulosus para nitrobenzyl esterase 0.0068 0.09 0.09
Brugia malayi Carboxylesterase family protein 0.04 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0036 0.0023
Loa Loa (eye worm) hypothetical protein 0.0068 0.09 0.0888
Onchocerca volvulus 0.0068 0.09 0.1291
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0216 0.0216
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0216 0.0203
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0068 0.09 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0068 0.09 0.0888
Echinococcus granulosus neuroligin 0.0068 0.09 0.09
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.2206 0.2206
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0216 0.0203
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1557 0.1546
Echinococcus multilocularis para nitrobenzyl esterase 0.0068 0.09 0.0888
Loa Loa (eye worm) hypothetical protein 0.0068 0.09 0.0888
Echinococcus granulosus carboxylesterase 5A 0.04 1 1
Echinococcus multilocularis acetylcholinesterase 0.04 1 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3546 0.3537
Onchocerca volvulus 0.0068 0.09 0.1291
Echinococcus multilocularis acetylcholinesterase 0.04 1 1
Echinococcus granulosus acetylcholinesterase 0.04 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.029 0.0277
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.029 0.0277
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0391 0.0391
Brugia malayi hypothetical protein 0.0068 0.09 0.0888
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.029 0.0277
Plasmodium vivax SET domain protein, putative 0.0036 0.0036 1
Schistosoma mansoni gliotactin 0.0068 0.09 0.0888
Echinococcus multilocularis neuroligin 0.0068 0.09 0.0888
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.593 0.5925
Trichomonas vaginalis set domain proteins, putative 0.0286 0.6881 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0068 0.09 0.0888
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0216 0.0203
Schistosoma mansoni hypothetical protein 0.0152 0.3211 0.3202
Brugia malayi Carboxylesterase family protein 0.0068 0.09 0.0888
Schistosoma mansoni acetylcholinesterase 0.0068 0.09 0.0888
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0036 0.0036
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0036 0.0023
Echinococcus granulosus acetylcholinesterase 0.04 1 1
Onchocerca volvulus 0.0068 0.09 0.1291
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.029 0.0277
Schistosoma mansoni BC026374 protein (S09 family) 0.0068 0.09 0.0888
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.04 1 1
Onchocerca volvulus 0.0286 0.6881 1
Loa Loa (eye worm) acetylcholinesterase 1 0.04 1 1
Loa Loa (eye worm) carboxylesterase 0.0068 0.09 0.0888
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.029 0.0277
Loa Loa (eye worm) carboxylesterase 0.04 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.3211 0.3211
Brugia malayi jmjC domain containing protein 0.0115 0.2206 0.2196
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0068 0.09 0.0888
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.2206 0.2196
Brugia malayi jmjC domain containing protein 0.0043 0.0216 0.0203
Loa Loa (eye worm) hypothetical protein 0.0068 0.09 0.0888
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0036 0.0023
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3546 0.3537
Brugia malayi Pre-SET motif family protein 0.0251 0.593 0.5925
Plasmodium falciparum phd finger protein, putative 0.0035 0.0013 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0036 0.0023
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0689
Loa Loa (eye worm) carboxylesterase 0.0068 0.09 0.0888
Giardia lamblia PHD finger protein 15 0.0035 0.0013 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0009 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 15.8489 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 (binding) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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