Detailed information for compound 1352812

Basic information

Technical information
  • TDR Targets ID: 1352812
  • Name: N-(4-bromo-3-methylphenyl)-2-phenylbenzamide
  • MW: 366.251 | Formula: C20H16BrNO
  • H donors: 1 H acceptors: 1 LogP: 5.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1c1ccccc1)Nc1ccc(c(c1)C)Br
  • InChi: 1S/C20H16BrNO/c1-14-13-16(11-12-19(14)21)22-20(23)18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-13H,1H3,(H,22,23)
  • InChiKey: WFQDNLSJNILWEE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4-bromo-3-methyl-phenyl)-2-phenyl-benzamide
  • ZINC02652640
  • MLS000335739
  • SMR000253493
  • T5244515

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0182 0.1241 0.1241
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0048 0.0048
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.0315 0.0315
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1459 0.1721
Loa Loa (eye worm) hypothetical protein 0.0075 0.0191 0.0191
Loa Loa (eye worm) fli-1 protein 0.0265 0.2053 0.2053
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2506 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0048 0.0048
Schistosoma mansoni acetylcholinesterase 0.0182 0.1241 0.1241
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0048 0.0048
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0048 0.0048
Echinococcus multilocularis acetylcholinesterase 0.1079 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1079 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0182 0.1241 0.5
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.0315 0.0315
Schistosoma mansoni gabp alpha 0.0087 0.0315 0.0315
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2506 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.1241 0.1241
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1459 0.1721
Brugia malayi Ets-domain containing protein 0.0087 0.0315 0.0315
Echinococcus multilocularis acetylcholinesterase 0.1079 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0182 0.1241 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0182 0.1241 0.1241
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.0315 0.0315
Brugia malayi Carboxylesterase family protein 0.0182 0.1241 0.1241
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0182 0.1241 0.1241
Schistosoma mansoni neuroligin 3 (S09 family) 0.0182 0.1241 0.1241
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2506 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.1567 0.2571
Loa Loa (eye worm) hypothetical protein 0.0182 0.1241 0.1241
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0182 0.1241 0.1241
Echinococcus granulosus BC026374 protein S09 family 0.0182 0.1241 0.1241
Loa Loa (eye worm) hypothetical protein 0.0182 0.1241 0.1241
Loa Loa (eye worm) hypothetical protein 0.0182 0.1241 0.1241
Echinococcus granulosus acetylcholinesterase 0.1079 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0182 0.1241 0.1241
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1459 0.1721
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2506 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1459 0.1721
Schistosoma mansoni BC026374 protein (S09 family) 0.0182 0.1241 0.1241
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0182 0.1241 0.1241
Loa Loa (eye worm) hypothetical protein 0.0182 0.1241 0.1241
Brugia malayi hypothetical protein 0.0182 0.1241 0.1241
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1079 1 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Brugia malayi Carboxylesterase family protein 0.1079 1 1
Brugia malayi Carboxylesterase family protein 0.0182 0.1241 0.1241
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0182 0.1241 0.5
Loa Loa (eye worm) carboxylesterase 0.0182 0.1241 0.1241
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.2506 0.2506
Echinococcus granulosus acetylcholinesterase 0.1079 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2506 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0182 0.1241 0.1241
Echinococcus multilocularis neuroligin 0.0182 0.1241 0.1241
Echinococcus granulosus para nitrobenzyl esterase 0.0182 0.1241 0.1241
Loa Loa (eye worm) carboxylesterase 0.1079 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0182 0.1241 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2506 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1459 0.1721
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.1567 0.2571
Echinococcus multilocularis para nitrobenzyl esterase 0.0182 0.1241 0.1241
Brugia malayi Carboxylesterase family protein 0.0182 0.1241 0.1241
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.2506 0.2506
Brugia malayi Carboxylesterase family protein 0.0182 0.1241 0.1241
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1459 0.1721
Brugia malayi Fli-1 protein 0.0265 0.2053 0.2053
Echinococcus granulosus neuroligin 0.0182 0.1241 0.1241
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.1459 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.1459 0.1721
Loa Loa (eye worm) carboxylesterase 0.0182 0.1241 0.1241
Loa Loa (eye worm) acetylcholinesterase 1 0.1079 1 1
Brugia malayi Ets-domain containing protein 0.0087 0.0315 0.0315
Loa Loa (eye worm) hypothetical protein 0.0182 0.1241 0.1241
Echinococcus granulosus carboxylesterase 5A 0.1079 1 1
Schistosoma mansoni ets-related 0.0265 0.2053 0.2053
Schistosoma mansoni gliotactin 0.0182 0.1241 0.1241

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0787 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.9362 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) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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