Detailed information for compound 1391109

Basic information

Technical information
  • TDR Targets ID: 1391109
  • Name: 3-[[2-(4-bromophenyl)acetyl]amino]-N-tert-but ylbenzamide
  • MW: 389.286 | Formula: C19H21BrN2O2
  • H donors: 2 H acceptors: 2 LogP: 3.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccc(cc1)Br)Nc1cccc(c1)C(=O)NC(C)(C)C
  • InChi: 1S/C19H21BrN2O2/c1-19(2,3)22-18(24)14-5-4-6-16(12-14)21-17(23)11-13-7-9-15(20)10-8-13/h4-10,12H,11H2,1-3H3,(H,21,23)(H,22,24)
  • InChiKey: BCDIYTWAEFCIDO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[2-(4-bromophenyl)acetyl]amino]-N-tert-butyl-benzamide
  • 3-[[2-(4-bromophenyl)-1-oxoethyl]amino]-N-tert-butylbenzamide
  • 3-[2-(4-bromophenyl)ethanoylamino]-N-tert-butyl-benzamide
  • 3-{[(4-bromophenyl)acetyl]amino}-N-(tert-butyl)benzamide
  • MLS000698069
  • SMR000229314
  • ZINC00693046
  • STK291488
  • AN-979/42722804

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0024 0.2719 0.2719
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 0.2719 0.2719
Brugia malayi steroid hormone receptor 0.0024 0.2719 0.2719
Schistosoma mansoni coup transcription factor 0.0024 0.2719 0.2719
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.2719 0.2719
Schistosoma mansoni thyroid hormone receptor 0.0024 0.2719 0.2719
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 0.2719 0.2719
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.2719 0.2719
Echinococcus multilocularis FTZ F1 alpha 0.0024 0.2719 0.2719
Loa Loa (eye worm) hypothetical protein 0.0024 0.2719 0.2719
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 0.2719 0.2719
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.2719 0.2719
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 0.2719 0.2719
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.2719 0.2719
Brugia malayi nuclear receptor NHR-88 0.0024 0.2719 0.2719
Schistosoma mansoni thyroid hormone receptor 0.0024 0.2719 0.2719
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.2719 0.2719
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 0.2719 0.2719
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.2719 0.2719
Onchocerca volvulus Bile acid receptor homolog 0.0024 0.2719 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 0.2719 0.2719
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 0.2719 0.2719
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 0.2719 0.2719
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.2719 0.2719
Onchocerca volvulus Protein ultraspiracle homolog 0.0024 0.2719 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0024 0.2719 0.2719
Loa Loa (eye worm) hypothetical protein 0.0024 0.2719 0.2719
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 0.2719 0.2719
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 0.2719 0.2719
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.2719 0.2719
Echinococcus granulosus ecdysone induced protein 78C 0.0024 0.2719 0.2719
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 0.2719 0.2719
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 0.2719 0.2719
Loa Loa (eye worm) steroid hormone receptor 0.0024 0.2719 0.2719
Echinococcus granulosus FTZ F1 alpha 0.0024 0.2719 0.2719
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.2719 0.2719
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.2719 0.2719
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 0.2719 0.2719
Schistosoma mansoni nuclear hormone receptor 0.0024 0.2719 0.2719
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.2719 0.2719
Echinococcus multilocularis thyroid hormone receptor alpha 0.0024 0.2719 0.2719
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0024 0.2719 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 0.2719 0.2719
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 0.2719 0.2719
Brugia malayi nuclear hormone receptor 0.0024 0.2719 0.2719
Schistosoma mansoni RAR-like nuclear receptor 0.0024 0.2719 0.2719
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 0.2719 0.2719
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.2719 0.2719
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.2719 0.2719
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.2719 0.2719
Brugia malayi ecdysteroid receptor 0.0024 0.2719 0.2719
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.2719 0.2719
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 0.2719 0.2719
Loa Loa (eye worm) hypothetical protein 0.0024 0.2719 0.2719
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.2719 0.2719
Loa Loa (eye worm) hypothetical protein 0.0024 0.2719 0.2719
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.2719 0.2719
Onchocerca volvulus 0.0024 0.2719 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.2719 0.2719
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.2719 0.2719
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 0.2719 0.2719
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 0.2719 0.2719
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.2719 0.2719
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.2719 0.2719
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 0.2719 0.2719
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.2719 0.2719
Loa Loa (eye worm) hypothetical protein 0.0024 0.2719 0.2719
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.2719 0.2719
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 0.2719 0.2719
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 0.2719 0.2719
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 0.2719 0.2719

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 14.7157 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 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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