Detailed information for compound 1226267

Basic information

Technical information
  • TDR Targets ID: 1226267
  • Name: N-[1-[2-[(4-bromophenyl)amino]-2-oxoethyl]pip eridin-4-yl]-2-methylbenzamide
  • MW: 430.338 | Formula: C21H24BrN3O2
  • H donors: 2 H acceptors: 2 LogP: 3.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Br)CN1CCC(CC1)NC(=O)c1ccccc1C
  • InChi: 1S/C21H24BrN3O2/c1-15-4-2-3-5-19(15)21(27)24-18-10-12-25(13-11-18)14-20(26)23-17-8-6-16(22)7-9-17/h2-9,18H,10-14H2,1H3,(H,23,26)(H,24,27)
  • InChiKey: QBRZMAFZMNHMTN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[1-[2-[(4-bromophenyl)amino]-2-oxo-ethyl]-4-piperidyl]-2-methyl-benzamide
  • N-[1-[2-[(4-bromophenyl)amino]-2-oxoethyl]-4-piperidinyl]-2-methylbenzamide
  • N-[1-[2-[(4-bromophenyl)amino]-2-keto-ethyl]-4-piperidyl]-2-methyl-benzamide
  • N-[1-[2-[(4-bromophenyl)amino]-2-oxo-ethyl]piperidin-4-yl]-2-methyl-benzamide
  • ASN 06462155
  • N-{1-[(4-Bromo-phenylcarbamoyl)-methyl]-piperidin-4-yl}-2-methyl-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 5, group A, member 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus FTZ F1 alpha Get druggable targets OG5_149993 All targets in OG5_149993
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus FTZ F1 nuclear receptor protein nuclear receptor subfamily 5, group A, member 1 461 aa 460 aa 32.6 %
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
Schistosoma mansoni tar DNA-binding protein 0.0192 0.288 0.288
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0267 0.0417
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0034 0.019 0.0241
Brugia malayi RNA binding protein 0.0192 0.288 0.7859
Echinococcus multilocularis SAM and MBT domain containing protein 0.0099 0.1303 0.2039
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0043 0.0344 0.019
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0639 0.1743
Onchocerca volvulus 0.0099 0.1303 0.7434
Echinococcus granulosus survival motor neuron protein 1 0.0238 0.3665 0.4647
Echinococcus multilocularis muscleblind protein 0.0145 0.2083 0.3259
Brugia malayi MH2 domain containing protein 0.0117 0.1606 0.4381
Loa Loa (eye worm) hypothetical protein 0.0113 0.1537 0.4193
Schistosoma mansoni hypothetical protein 0.0172 0.2544 0.2544
Schistosoma mansoni tar DNA-binding protein 0.0192 0.288 0.288
Schistosoma mansoni lamin 0.0026 0.0062 0.0062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.196 0.3066
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0354 0.0354
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0038 0.0258 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.196 0.196
Echinococcus granulosus tar DNA binding protein 0.0192 0.288 0.3652
Plasmodium vivax ataxin-2 like protein, putative 0.0075 0.0896 1
Brugia malayi Thioredoxin reductase 0.0038 0.0258 0.0705
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0138 0.196 0.5348
Schistosoma mansoni myelin transcription factor 1 myt1 0.0113 0.1537 0.1537
Schistosoma mansoni ap endonuclease 0.0038 0.0258 0.0258
Leishmania major trypanothione reductase 0.0038 0.0258 0.0002
Mycobacterium tuberculosis Probable dehydrogenase 0.0086 0.108 0.3951
Brugia malayi mbt repeat family protein 0.0099 0.1303 0.3556
Brugia malayi RNA recognition motif domain containing protein 0.0192 0.288 0.7859
Echinococcus multilocularis lamin 0.0026 0.0062 0.0097
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0192 0.288 0.7859
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0304 0.4787 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.1753 0.4784
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.196 0.196
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0086 0.108 0.3951
Loa Loa (eye worm) glutathione reductase 0.0038 0.0258 0.0705
Onchocerca volvulus 0.0026 0.0062 0.0353
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0399 0.6393 1
Onchocerca volvulus Huntingtin homolog 0.0126 0.1753 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0075 0.0896 1
Mycobacterium ulcerans hypothetical protein 0.0155 0.2243 0.9535
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 0.0258 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0354 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.2083 0.5685
Brugia malayi mbt repeat family protein 0.0099 0.1303 0.3556
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.196 0.2485
Brugia malayi hypothetical protein 0.0126 0.1753 0.4784
Echinococcus granulosus intermediate filament protein 0.0026 0.0062 0.0078
Treponema pallidum exodeoxyribonuclease (exoA) 0.0038 0.0258 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0096 0.1244 0.4736
Toxoplasma gondii LsmAD domain-containing protein 0.0075 0.0896 1
Brugia malayi glutathione reductase 0.0038 0.0258 0.0705
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.0258 0.0003
Schistosoma mansoni sex comb on midleg homolog 0.0099 0.1303 0.1303
Plasmodium falciparum ataxin-2 like protein, putative 0.0075 0.0896 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0043 0.0344 0.019
Trypanosoma cruzi PAB1-binding protein , putative 0.0075 0.0896 0.1409
Loa Loa (eye worm) MBCTL1 0.0113 0.1537 0.4193
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0096 0.1244 0.4736
Loa Loa (eye worm) hypothetical protein 0.0026 0.0062 0.0169
Loa Loa (eye worm) hypothetical protein 0.0026 0.0054 0.0146
Brugia malayi hypothetical protein 0.0049 0.0442 0.1207
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.196 0.3066
Mycobacterium tuberculosis Probable reductase 0.0086 0.108 0.3951
Brugia malayi hypothetical protein 0.0238 0.3665 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0267 0.0338
Schistosoma mansoni ap endonuclease 0.0038 0.0258 0.0258
Entamoeba histolytica hypothetical protein 0.0043 0.0354 1
Mycobacterium ulcerans hypothetical protein 0.016 0.234 1
Trypanosoma brucei trypanothione reductase 0.0038 0.0258 0.0002
Loa Loa (eye worm) hypothetical protein 0.0075 0.0896 0.2445
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0144 0.2063 0.3987
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0113 0.1537 0.4193
Trypanosoma brucei PAB1-binding protein , putative 0.0075 0.0896 0.1409
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0096 0.1244 0.1405
Loa Loa (eye worm) hypothetical protein 0.0099 0.1303 0.3556
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.2063 0.3987
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0113 0.1537 0.2404
Echinococcus multilocularis survival motor neuron protein 1 0.0238 0.3665 0.5733
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0304 0.4787 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0144 0.2063 0.3987
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0086 0.108 0.3951
Echinococcus multilocularis lamin dm0 0.0026 0.0062 0.0097
Schistosoma mansoni tar DNA-binding protein 0.0192 0.288 0.288
Brugia malayi intermediate filament protein 0.0026 0.0062 0.0169
Loa Loa (eye worm) hypothetical protein 0.0145 0.2083 0.5685
Echinococcus multilocularis histone acetyltransferase MYST2 0.0113 0.1537 0.2404
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0034 0.019 0.0298
Echinococcus granulosus lamin 0.0026 0.0062 0.0078
Echinococcus granulosus histone acetyltransferase MYST2 0.0113 0.1537 0.1949
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0399 0.6393 0.8106
Echinococcus granulosus lamin dm0 0.0026 0.0062 0.0078
Schistosoma mansoni hypothetical protein 0.0041 0.0315 0.0315
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0639 0.1743
Brugia malayi hypothetical protein 0.0075 0.0896 0.2445
Loa Loa (eye worm) hypothetical protein 0.0126 0.1753 0.4784
Echinococcus multilocularis polycomb protein SCMH1 0.0099 0.1303 0.2039
Loa Loa (eye worm) TAR-binding protein 0.0192 0.288 0.7859
Leishmania major mitochondrial DNA polymerase beta 0.0304 0.4787 1
Mycobacterium tuberculosis Probable aminotransferase 0.0155 0.2243 0.9535
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0155 0.2243 0.9535
Echinococcus multilocularis tar DNA binding protein 0.0192 0.288 0.4505
Entamoeba histolytica hypothetical protein 0.0043 0.0354 1
Brugia malayi Muscleblind-like protein 0.0145 0.2083 0.5685
Schistosoma mansoni intermediate filament proteins 0.0026 0.0062 0.0062
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0442 0.1207
Mycobacterium tuberculosis Conserved hypothetical protein 0.016 0.234 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0315 0.086
Schistosoma mansoni hypothetical protein 0.0043 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0041 0.0315 0.086
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0258 0.0002
Onchocerca volvulus Huntingtin homolog 0.0126 0.1753 1
Brugia malayi hypothetical protein 0.0043 0.0354 0.0967
Schistosoma mansoni sex comb on midleg homolog 0.0099 0.1303 0.1303
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1606 0.4381
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0099 0.1303 0.1303
Echinococcus multilocularis musashi 0.0026 0.0062 0.0097
Leishmania major hypothetical protein, conserved 0.0075 0.0896 0.1409
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0086 0.108 0.3951
Onchocerca volvulus 0.0049 0.0442 0.2523
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0155 0.2243 0.9535
Onchocerca volvulus 0.0026 0.0062 0.0353
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.0258 0.0327
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0062 0.0169
Loa Loa (eye worm) hypothetical protein 0.006 0.0639 0.1743
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0099 0.1303 0.7434
Echinococcus multilocularis geminin 0.0172 0.2544 0.398
Loa Loa (eye worm) hypothetical protein 0.0238 0.3665 1
Schistosoma mansoni lamin 0.0026 0.0062 0.0062
Schistosoma mansoni tar DNA-binding protein 0.0192 0.288 0.288
Schistosoma mansoni hypothetical protein 0.0172 0.2544 0.2544
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0304 0.4787 1
Echinococcus granulosus polycomb protein SCMH1 0.0099 0.1303 0.1653
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0096 0.1244 0.4736
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.0258 0.0403
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.196 0.2485
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0138 0.196 0.5348
Brugia malayi TAR-binding protein 0.0192 0.288 0.7859
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0258 0.0705
Plasmodium falciparum glutathione reductase 0.0038 0.0258 0.0011
Schistosoma mansoni hypothetical protein 0.0049 0.0442 0.0442
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0639 0.1743
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.196 0.196
Entamoeba histolytica hypothetical protein 0.0043 0.0354 1
Plasmodium vivax glutathione reductase, putative 0.0038 0.0258 0.0011
Loa Loa (eye worm) RNA binding protein 0.0192 0.288 0.7859
Echinococcus granulosus muscleblind protein 0.0145 0.2083 0.2642
Echinococcus granulosus FTZ F1 alpha 0.0487 0.7886 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0043 0.0344 0.019
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0354 0.0449
Schistosoma mansoni tar DNA-binding protein 0.0192 0.288 0.288
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0043 0.0344 0.019
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0052 0.0503 0.0541
Toxoplasma gondii thioredoxin reductase 0.0038 0.0258 0.0011
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0155 0.2243 1
Schistosoma mansoni hypothetical protein 0.0034 0.019 0.019
Echinococcus multilocularis muscleblind protein 1 0.0145 0.2083 0.3259
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0354 0.0554
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0062 0.0169
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.0258 0.0703
Schistosoma mansoni survival motor neuron protein 0.0049 0.0442 0.0442
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0113 0.1537 0.1949
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1606 0.4381
Loa Loa (eye worm) mbt repeat family protein 0.0099 0.1303 0.3556
Plasmodium falciparum thioredoxin reductase 0.0038 0.0258 0.0011
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0258 0.0703
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0258 0.0011
Trypanosoma cruzi PAB1-binding protein , putative 0.0075 0.0896 0.1409
Echinococcus granulosus geminin 0.0172 0.2544 0.3226
Echinococcus granulosus SAM and MBT domain containing protein 0.0099 0.1303 0.1653
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0086 0.108 0.3951
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0155 0.2243 1
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0062 0.0169
Toxoplasma gondii hypothetical protein 0.0049 0.045 0.3022

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 3.324 uM PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 35.865 uM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 35.865 uM PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 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

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.