Detailed information for compound 178799

Basic information

Technical information
  • TDR Targets ID: 178799
  • Name: 3-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbon imidoyl]piperidin-1-yl]-4-methylpiperidine-1- carbonyl]-4-methyl-1H-pyridin-2-one
  • MW: 543.496 | Formula: C27H35BrN4O3
  • H donors: 1 H acceptors: 3 LogP: 5.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCO/N=C(\c1ccc(cc1)Br)/C1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccnc1O
  • InChi: 1S/C27H35BrN4O3/c1-4-35-30-24(20-5-7-22(28)8-6-20)21-10-15-32(16-11-21)27(3)12-17-31(18-13-27)26(34)23-19(2)9-14-29-25(23)33/h5-9,14,21H,4,10-13,15-18H2,1-3H3,(H,29,33)/b30-24+
  • InChiKey: UDYZLBDATCUMND-BGABXYSRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-piperidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
  • 3-[[4-[4-[(Z)-(4-bromophenyl)-ethoxyiminomethyl]-1-piperidinyl]-4-methyl-1-piperidinyl]-oxomethyl]-4-methyl-1H-pyridin-2-one
  • 3-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]piperidin-1-yl]-4-methyl-piperidin-1-yl]carbonyl-4-methyl-1H-pyridin-2-one
  • 3-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]piperidino]-4-methyl-piperidine-1-carbonyl]-4-methyl-2-pyridone
  • 3-[4-[4-[C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
  • 3-[4-[4-[C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-piperidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
  • 3-[4-[4-[C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-piperidine-1-carbonyl]-4-methyl-2-pyridone
  • 3-[4-[4-[C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]piperidin-1-yl]-4-methyl-piperidin-1-yl]carbonyl-4-methyl-1H-pyridin-2-one
  • AIDS185433
  • Pyridine, 3-[[4-[(Z)-(4-bromophenyl)(ethoxyimino)methyl]-4'-methyl[1,4'-bipiperidin]-1'-yl]carbonyl]-2-hydroxy-4-methyl-
  • AIDS-185433

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus chemokine (C-C motif) receptor 5 Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor chemokine (C-C motif) receptor 5 354 aa 379 aa 20.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.0064 0.0033
Trichomonas vaginalis pc-MYB2, putative 0.0037 0.0058 0.7235
Plasmodium vivax glutathione reductase, putative 0.0098 0.0386 1
Schistosoma mansoni hypothetical protein 0.035 0.1751 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0226 0.1086
Brugia malayi MH2 domain containing protein 0.0246 0.1192 1
Loa Loa (eye worm) thioredoxin reductase 0.0098 0.0386 0.2905
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.1345 0.7141 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0064 0.1661
Brugia malayi glutathione reductase 0.0098 0.0386 0.3
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0059 0.7643
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.0058 0.0065
Toxoplasma gondii Myb family DNA-binding domain-containing protein 0.0037 0.0059 0.0067
Brugia malayi ImpB/MucB/SamB family protein 0.0063 0.02 0.1388
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0056 0.0133
Trypanosoma brucei unspecified product 0.0038 0.0064 0.1661
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0064 0.1661
Leishmania major DNA polymerase eta, putative 0.0063 0.02 0.4628
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0247 0.1197 0.1629
Leishmania major trypanothione reductase 0.0098 0.0386 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0067 0.0154
Schistosoma mansoni hypothetical protein 0.0037 0.0056 0.009
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1872 1 1
Entamoeba histolytica hypothetical protein 0.0039 0.0067 1
Schistosoma mansoni DNA polymerase eta 0.0063 0.02 0.0934
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0064 0.1661
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.0064 0.0137
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0067 0.0154
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0064 0.0679
Echinococcus multilocularis geminin 0.035 0.1751 1
Trypanosoma brucei trypanothione reductase 0.0098 0.0386 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0223 0.1063 0.144
Mycobacterium tuberculosis Probable reductase 0.0223 0.1063 0.144
Entamoeba histolytica hypothetical protein 0.0039 0.0067 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0038 0.0064 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0528 0.2717 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0226 0.1501
Brugia malayi RNA binding protein 0.0068 0.0226 0.1614
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0247 0.1197 0.1629
Echinococcus granulosus dna polymerase kappa 0.0038 0.0064 0.0137
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0064 0.1661
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.0064 0.0204
Toxoplasma gondii thioredoxin reductase 0.0098 0.0386 0.129
Loa Loa (eye worm) MH2 domain-containing protein 0.0246 0.1192 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0064 0.0679
Giardia lamblia Myb 1-like protein 0.0037 0.0059 0.7628
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0098 0.0386 0.0486
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0058 0.7235
Echinococcus granulosus thioredoxin glutathione reductase 0.0098 0.0386 0.2019
Leishmania major DNA polymerase eta, putative 0.0037 0.0058 0.0502
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0226 0.1614
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0064 0.1661
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0058 0.7235
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0058 0.7235
Loa Loa (eye worm) transcription factor SMAD2 0.0246 0.1192 1
Plasmodium falciparum thioredoxin reductase 0.0098 0.0386 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0058 0.7235
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1872 1 1
Trichomonas vaginalis MYB, putative 0.0037 0.0059 0.7643
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0064 0.1661
Loa Loa (eye worm) glutathione reductase 0.0098 0.0386 0.2905
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.0064 0.6884
Brugia malayi hypothetical protein 0.0039 0.0067 0.0229
Plasmodium vivax thioredoxin reductase, putative 0.0098 0.0386 1
Trichomonas vaginalis C-MYB, putative 0.0037 0.0058 0.7235
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.0058 0.0502
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0064 0.1661
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0148 0.0931
Entamoeba histolytica hypothetical protein 0.0039 0.0067 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.02 0.1272
Trichomonas vaginalis C-MYB, putative 0.0037 0.0058 0.7235
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0034 0.0041 0.1053
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0034 0.0041 0.1053
Mycobacterium tuberculosis Probable dehydrogenase 0.0223 0.1063 0.144
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0223 0.1063 0.144
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0226 0.1086
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0058 0.7235
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0226 0.1501
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0034 0.0041 0.1053
Echinococcus granulosus geminin 0.035 0.1751 1
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0064 0.0024
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0058 0.7235
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0223 0.1063 0.144
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0064 0.1661
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0528 0.2717 0.2687
Entamoeba histolytica hypothetical protein 0.0039 0.0067 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0063 0.02 0.4628
Echinococcus multilocularis thioredoxin glutathione reductase 0.0098 0.0386 0.2019
Schistosoma mansoni hypothetical protein 0.0039 0.0067 0.0154
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0528 0.2717 0.2721
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0223 0.1063 0.144
Echinococcus multilocularis dna polymerase eta 0.0063 0.02 0.0934
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.0064 0.0137
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0226 0.1086
Trypanosoma brucei DNA polymerase eta, putative 0.0063 0.02 0.5193
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1872 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0247 0.1197 0.0221
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0064 0.0679
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0034 0.0041 0.1053
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0148 0.0809
Echinococcus granulosus tar DNA binding protein 0.0068 0.0226 0.1086
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0064 0.1661
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0064 0.0137
Mycobacterium tuberculosis Probable oxidoreductase 0.0247 0.1197 0.1629
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0064 0.1661
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0064 0.1661
Trichomonas vaginalis pc-MYB2, putative 0.0037 0.0058 0.7235
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0064 0.1661
Loa Loa (eye worm) hypothetical protein 0.0054 0.0148 0.0809
Giardia lamblia DINP protein human, muc B family 0.0038 0.0064 1
Trichomonas vaginalis MYB3r3, putative 0.0037 0.0058 0.7235
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.0064 0.0137
Trypanosoma cruzi trypanothione reductase, putative 0.0098 0.0386 1
Plasmodium falciparum glutathione reductase 0.0098 0.0386 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0059 0.7643
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.0064 0.0072
Loa Loa (eye worm) RNA binding protein 0.0068 0.0226 0.1501
Echinococcus granulosus dna polymerase eta 0.0063 0.02 0.0934
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.0064 0.0137
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0038 0.0064 0.0033
Leishmania major DNA polymerase kappa, putative 0.0038 0.0064 0.0679
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0148 0.0931
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0226 0.1086
Trichomonas vaginalis DNA polymerase eta, putative 0.0038 0.0064 1
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0064 0.0024
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0064 0.0679
Brugia malayi TAR-binding protein 0.0068 0.0226 0.1614
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0067 0.0154
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.1345 0.7141 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0226 0.1086
Schistosoma mansoni hypothetical protein 0.035 0.1751 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0064 0.1661
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0226 0.1086
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0528 0.2717 0.2687
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.0064 0.0679
Brugia malayi Thioredoxin reductase 0.0098 0.0386 0.3
Trichomonas vaginalis MYB72, putative 0.0037 0.0058 0.7235

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 30 nM Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells ChEMBL. 12086500
Ki (binding) > 30 nM Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells ChEMBL. 12086500

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

1 literature reference was collected for this gene.

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