Detailed information for compound 885898

Basic information

Technical information
  • TDR Targets ID: 885898
  • Name: 2-(1-hept-2-ynoylpiperidin-4-yl)-6-methyl-N-( 2-thiophen-2-ylethyl)pyridine-3-carboxamide
  • MW: 437.598 | Formula: C25H31N3O2S
  • H donors: 1 H acceptors: 3 LogP: 4.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC#CC(=O)N1CCC(CC1)c1nc(C)ccc1C(=O)NCCc1cccs1
  • InChi: 1S/C25H31N3O2S/c1-3-4-5-6-9-23(29)28-16-13-20(14-17-28)24-22(11-10-19(2)27-24)25(30)26-15-12-21-8-7-18-31-21/h7-8,10-11,18,20H,3-5,12-17H2,1-2H3,(H,26,30)
  • InChiKey: RBAQPTOKVYUPEN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(1-hept-2-ynoyl-4-piperidyl)-6-methyl-N-[2-(2-thienyl)ethyl]pyridine-3-carboxamide
  • 6-methyl-2-[1-(1-oxohept-2-ynyl)-4-piperidinyl]-N-[2-(2-thienyl)ethyl]-3-pyridinecarboxamide
  • 2-(1-hept-2-ynoyl-4-piperidyl)-6-methyl-N-[2-(2-thienyl)ethyl]nicotinamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0037 0.0738 0.0297
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.1323 0.2098
Brugia malayi TAR-binding protein 0.0069 0.1897 0.2178
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0738 0.0874
Trypanosoma brucei ISWI complex protein 0.0032 0.0525 0.6764
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0738 0.0902
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0079 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0047 0.1077 0.1708
Onchocerca volvulus 0.0037 0.0738 0.0297
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0738 0.079
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0738 0.0874
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0074 0.2099 0.3327
Mycobacterium leprae Probable lipase LipE 0.0037 0.0738 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.2465 0.2858
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0738 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.1323 0.2098
Loa Loa (eye worm) hypothetical protein 0.0047 0.1084 0.1204
Loa Loa (eye worm) hypothetical protein 0.0053 0.1323 0.149
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0738 0.0902
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0079 0.0125
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0502 0.6422
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0188 0.6308 1
Loa Loa (eye worm) hypothetical protein 0.0245 0.8429 1
Echinococcus granulosus zinc finger protein 0.004 0.0851 0.1349
Echinococcus multilocularis zinc finger protein 0.004 0.0851 0.1349
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.8178 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0079 0.0096
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0079 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1897 0.1897
Loa Loa (eye worm) PHD-finger family protein 0.0043 0.0932 0.1022
Echinococcus multilocularis tar DNA binding protein 0.0069 0.1897 0.3008
Schistosoma mansoni hypothetical protein 0.0043 0.0932 0.0932
Loa Loa (eye worm) bromodomain containing protein 0.0036 0.0705 0.075
Loa Loa (eye worm) hypothetical protein 0.0088 0.2611 0.3033
Toxoplasma gondii ABC1 family protein 0.0037 0.0738 1
Leishmania major hypothetical protein, conserved 0.0032 0.0525 0.6764
Brugia malayi Pre-SET motif family protein 0.0216 0.7338 0.8693
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0079 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1897 0.1897
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0079 0.1065
Onchocerca volvulus 0.0047 0.1084 0.0733
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.1084 0.0733
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.1323 0.2098
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0047 0.1077 0.1077
Echinococcus granulosus histone lysine methyltransferase setb 0.0066 0.1803 0.2859
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0738 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0123 0.3912 0.6202
Plasmodium vivax SET domain protein, putative 0.0031 0.0502 0.6422
Loa Loa (eye worm) hypothetical protein 0.0037 0.0738 0.079
Mycobacterium ulcerans hypothetical protein 0.0037 0.0738 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.1323 0.149
Loa Loa (eye worm) hypothetical protein 0.0146 0.4753 0.5598
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0738 0.117
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0079 0.0093
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1897 0.1897
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.1897 0.2178
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0074 0.2099 0.3327
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.1084 0.1204
Loa Loa (eye worm) beta-lactamase 0.0037 0.0738 0.079
Schistosoma mansoni zinc finger protein 0.0032 0.0525 0.0525
Echinococcus granulosus tar DNA binding protein 0.0069 0.1897 0.3008
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0738 1
Onchocerca volvulus Huntingtin homolog 0.0245 0.8429 0.9985
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.1323 0.2098
Brugia malayi Bromodomain containing protein 0.0079 0.2279 0.2636
Brugia malayi beta-lactamase 0.0037 0.0738 0.079
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.1084 0.1719
Loa Loa (eye worm) hypothetical protein 0.0245 0.8429 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0502 0.0502
Mycobacterium tuberculosis Conserved protein 0.0037 0.0738 0.0902
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0502 0.0502
Mycobacterium ulcerans lipase LipD 0.0037 0.0738 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.1803 0.1803
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0738 0.0902
Schistosoma mansoni hypothetical protein 0.0032 0.0525 0.0525
Mycobacterium tuberculosis Conserved protein 0.0037 0.0738 0.0902
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.1803 0.1803
Brugia malayi RNA binding protein 0.0069 0.1897 0.2178
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0738 0.0874
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0738 0.117
Onchocerca volvulus Huntingtin homolog 0.0245 0.8429 0.9985
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0738 0.0902
Loa Loa (eye worm) hypothetical protein 0.0037 0.0738 0.079
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.1323 0.1323
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0188 0.6308 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0738 0.0874
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0066 0.1803 0.2859
Trichomonas vaginalis esterase, putative 0.0037 0.0738 0.0874
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0079 0.0125
Brugia malayi mbt repeat family protein 0.0047 0.1084 0.1204
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1897 0.1897
Loa Loa (eye worm) hypothetical protein 0.0037 0.0738 0.079
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0502 0.0796
Loa Loa (eye worm) hypothetical protein 0.0037 0.0738 0.079
Loa Loa (eye worm) TAR-binding protein 0.0069 0.1897 0.2178
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0123 0.3912 0.6202
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.1084 0.1719
Schistosoma mansoni zinc finger protein 0.004 0.0851 0.0851
Trypanosoma cruzi ISWI complex protein 0.0032 0.0525 0.6764
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0079 0.5
Onchocerca volvulus 0.0037 0.0738 0.0297
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0738 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0738 0.0738
Loa Loa (eye worm) hypothetical protein 0.0037 0.0738 0.079
Schistosoma mansoni tar DNA-binding protein 0.0069 0.1897 0.1897
Mycobacterium tuberculosis Conserved protein 0.0037 0.0738 0.0902
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.1084 0.1084
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0738 0.0902
Loa Loa (eye worm) MBCTL1 0.0053 0.1323 0.149
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.1084 0.1084
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0035 0.0658 0.1044
Brugia malayi follicle stimulating hormone receptor 0.0227 0.7742 0.9177
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.1084 0.1084
Schistosoma mansoni bromodomain containing protein 0.0131 0.4185 0.4185
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.1084 0.1719
Schistosoma mansoni ap endonuclease 0.002 0.0079 0.0079
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0738 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0216 0.7338 0.8693
Loa Loa (eye worm) hypothetical protein 0.0066 0.1803 0.2065
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0079 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.2285 0.2642
Loa Loa (eye worm) RNA binding protein 0.0069 0.1897 0.2178
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0738 1
Brugia malayi beta-lactamase family protein 0.0037 0.0738 0.079
Echinococcus granulosus fetal alzheimer antigen falz 0.0047 0.1077 0.1708
Onchocerca volvulus 0.0246 0.844 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.362 0.4241
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0738 0.0902
Schistosoma mansoni ap endonuclease 0.002 0.0079 0.0079
Brugia malayi beta-lactamase family protein 0.0037 0.0738 0.079
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.046 0.0729
Trypanosoma cruzi ISWI complex protein 0.0032 0.0525 0.6764
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.362 0.4241
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0738 0.0902
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0738 0.0738
Loa Loa (eye worm) hypothetical protein 0.0037 0.0738 0.079
Trichomonas vaginalis set domain proteins, putative 0.0246 0.844 1
Brugia malayi Pre-SET motif family protein 0.0031 0.0502 0.0507
Echinococcus granulosus methyl CpG binding domain protein 2 0.0035 0.0658 0.1044
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0738 0.079
Brugia malayi PHD-finger family protein 0.0051 0.1258 0.1412
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0738 0.0874
Brugia malayi hypothetical protein 0.0245 0.8429 1
Brugia malayi Bromodomain containing protein 0.0155 0.5079 0.5989
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0227 0.7742 0.9177
Mycobacterium ulcerans beta-lactamase 0.0037 0.0738 1
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.1897 0.2178
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0738 1
Brugia malayi mbt repeat family protein 0.0047 0.1084 0.1204
Schistosoma mansoni methyl-cpg binding protein mbd 0.0035 0.0658 0.0658
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0079 0.0093
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.1084 0.1719
Schistosoma mansoni methyl-cpg binding protein mbd 0.0035 0.0658 0.0658
Brugia malayi MH2 domain containing protein 0.0115 0.362 0.4241
Leishmania major hypothetical protein, conserved 0.0037 0.0738 1

Activities

No activities found for this compound.

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.