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  

Network

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

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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