Detailed information for compound 1536469

Basic information

Technical information
  • TDR Targets ID: 1536469
  • Name: 4-(3,5-dimethoxyphenyl)-1-methylpiperidine-4- carbonitrile
  • MW: 260.331 | Formula: C15H20N2O2
  • H donors: 0 H acceptors: 1 LogP: 1.9 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1(CCN(CC1)C)c1cc(OC)cc(c1)OC
  • InChi: 1S/C15H20N2O2/c1-17-6-4-15(11-16,5-7-17)12-8-13(18-2)10-14(9-12)19-3/h8-10H,4-7H2,1-3H3
  • InChiKey: HQXSFHZYGCXGAO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(3,5-dimethoxyphenyl)-1-methyl-piperidine-4-carbonitrile
  • 4-(3,5-Dimethoxyphenyl)-1-methyl-4-piperidinecarbonitrile
  • 4-(3,5-dimethoxyphenyl)-1-methyl-isonipecotonitrile
  • 5441-45-2
  • NSC 21333
  • AIDS-124304
  • AIDS124304
  • MLS000737982
  • SMR000393664
  • NSC21333

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0029 0.0142 0.0277
Brugia malayi glutathione reductase 0.0041 0.0309 0.0863
Loa Loa (eye worm) serotonin transporter b 0.0261 0.358 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0045 0.0001
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0103 0.1231 0.4657
Mycobacterium tuberculosis Probable reductase 0.0092 0.1078 0.4003
Loa Loa (eye worm) hypothetical protein 0.0029 0.0142 0.0277
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0072 0.0774 0.0733
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0261 0.358 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0054 0.0513 0.1324
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0044 0.0366 0.0614
Loa Loa (eye worm) hypothetical protein 0.0029 0.0142 0.0277
Trichomonas vaginalis D-aminoacylase, putative 0.0029 0.0142 0.029
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.025 0.3418 1
Plasmodium vivax thioredoxin reductase, putative 0.0041 0.0309 0.0823
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.025 0.3418 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.025 0.3418 0.5
Onchocerca volvulus 0.0261 0.358 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.0309 0.0505
Loa Loa (eye worm) hypothetical protein 0.0044 0.0366 0.0909
Echinococcus granulosus beta LACTamase domain containing family member 0.0029 0.0142 0.0187
Echinococcus granulosus dihydrofolate reductase 0.0069 0.0736 0.1322
Loa Loa (eye worm) beta-lactamase 0.0029 0.0142 0.0277
Brugia malayi Thioredoxin reductase 0.0041 0.0309 0.0863
Loa Loa (eye worm) hypothetical protein 0.0035 0.0231 0.0528
Trichomonas vaginalis penicillin-binding protein, putative 0.0029 0.0142 0.029
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0239 0.3256 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0044 0.0366 0.0323
Echinococcus multilocularis sodium and chloride dependent glycine 0.0044 0.0366 0.0323
Schistosoma mansoni tar DNA-binding protein 0.0054 0.0513 0.1324
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.016 0.0359
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0069 0.0736 0.2847
Brugia malayi hypothetical protein 0.0081 0.0908 0.2535
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0069 0.0736 0.2847
Schistosoma mansoni sodium/chloride dependent transporter 0.0044 0.0366 0.0909
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0092 0.1078 0.4003
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0044 0.0366 0.0909
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0044 0.0366 0.0909
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0044 0.0366 0.0909
Toxoplasma gondii hypothetical protein 0.0044 0.0366 0.1001
Echinococcus granulosus tumor protein p63 0.0241 0.3279 0.618
Loa Loa (eye worm) hypothetical protein 0.0044 0.0366 0.0909
Schistosoma mansoni intermediate filament proteins 0.0023 0.0051 0.0018
Schistosoma mansoni lamin 0.0023 0.0051 0.0018
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0239 0.3256 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.025 0.3418 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0261 0.358 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.358 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.017 0.2229 0.6178
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0239 0.3256 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0029 0.0142 0.0277
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0044 0.0366 0.1022
Plasmodium falciparum glutathione reductase 0.0041 0.0309 0.0823
Echinococcus multilocularis lamin 0.0023 0.0051 0.0007
Loa Loa (eye worm) dihydrofolate reductase 0.0069 0.0736 0.1957
Schistosoma mansoni tar DNA-binding protein 0.0054 0.0513 0.1324
Loa Loa (eye worm) hypothetical protein 0.0044 0.0366 0.0909
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0092 0.1078 0.4003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0072 0.0774 0.2064
Echinococcus multilocularis neuropeptide receptor A26 0.0376 0.5277 0.5256
Brugia malayi hypothetical protein 0.003 0.016 0.0446
Plasmodium vivax hypothetical protein, conserved 0.0044 0.0366 0.1001
Onchocerca volvulus 0.0029 0.0142 0.0277
Trypanosoma cruzi trypanothione reductase, putative 0.0041 0.0309 0.0535
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0072 0.0774 0.2064
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.016 0.0359
Echinococcus multilocularis thymidylate synthase 0.017 0.2229 0.2194
Loa Loa (eye worm) hypothetical protein 0.0029 0.0142 0.0277
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0261 0.358 1
Onchocerca volvulus 0.0029 0.0142 0.0277
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.016 0.0056
Brugia malayi beta-lactamase 0.0029 0.0142 0.0398
Loa Loa (eye worm) hypothetical protein 0.003 0.016 0.0326
Loa Loa (eye worm) hypothetical protein 0.0044 0.0366 0.0909
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0239 0.3256 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0029 0.0142 0.0398
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0072 0.0774 0.1394
Loa Loa (eye worm) RNA binding protein 0.0054 0.0513 0.1324
Trichomonas vaginalis D-aminoacylase, putative 0.0029 0.0142 0.029
Giardia lamblia Fructose-bisphosphate aldolase 0.025 0.3418 0.5
Onchocerca volvulus 0.0044 0.0366 0.0909
Brugia malayi beta-lactamase family protein 0.0029 0.0142 0.0398
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0044 0.0366 0.0909
Plasmodium falciparum amino acid transporter, putative 0.0044 0.0366 0.1001
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0044 0.0366 0.0909
Mycobacterium tuberculosis Hypothetical protein 0.0081 0.0908 0.3275
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0072 0.0774 0.1394
Brugia malayi SWIB/MDM2 domain containing protein 0.0023 0.0045 0.0125
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0908 0.2558
Loa Loa (eye worm) hypothetical protein 0.0044 0.0366 0.0909
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.016 0.0056
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0044 0.0366 0.0909
Plasmodium vivax glutathione reductase, putative 0.0041 0.0309 0.0823
Trichomonas vaginalis penicillin-binding protein, putative 0.0029 0.0142 0.029
Brugia malayi intermediate filament protein 0.0023 0.0051 0.0143
Plasmodium falciparum thioredoxin reductase 0.0041 0.0309 0.0823
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0239 0.3256 1
Plasmodium vivax amine transporter, putative 0.0044 0.0366 0.1001
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.017 0.2229 1
Onchocerca volvulus 0.0029 0.0142 0.0277
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0044 0.0366 0.1022
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0044 0.0366 0.0323
Loa Loa (eye worm) hypothetical protein 0.0029 0.0142 0.0277
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.025 0.3418 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0044 0.0366 0.0614
Schistosoma mansoni sodium-dependent amino acid transporter 0.0044 0.0366 0.0909
Onchocerca volvulus 0.0023 0.0051 0.0018
Echinococcus multilocularis neuropeptide s receptor 0.0376 0.5277 0.5256
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0187 0.2479 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.025 0.3418 1
Toxoplasma gondii hypothetical protein 0.0044 0.0366 0.1001
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0044 0.0366 0.1022
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0122 0.1521 0.6608
Loa Loa (eye worm) hypothetical protein 0.0044 0.0366 0.0909
Trichomonas vaginalis esterase, putative 0.0029 0.0142 0.029
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0044 0.0366 0.0909
Plasmodium falciparum transporter, putative 0.0044 0.0366 0.1001
Brugia malayi Intermediate filament tail domain containing protein 0.0023 0.0051 0.0143
Echinococcus granulosus neuropeptide receptor A26 0.0376 0.5277 1
Echinococcus granulosus lamin dm0 0.0023 0.0051 0.0012
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0092 0.1078 0.4003
Onchocerca volvulus 0.0035 0.0231 0.0528
Echinococcus granulosus tar DNA binding protein 0.0054 0.0513 0.0895
Echinococcus granulosus lamin 0.0023 0.0051 0.0012
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0122 0.1521 0.6608
Toxoplasma gondii thioredoxin reductase 0.0041 0.0309 0.0823
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0092 0.1078 0.4484
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.025 0.3418 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0261 0.358 1
Echinococcus granulosus serotonin transporter 0.0261 0.358 0.6756
Brugia malayi brahma associated protein 60 kDa 0.0023 0.0045 0.0125
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.016 0.0359
Schistosoma mansoni dihydrofolate reductase 0.0069 0.0736 0.1957
Brugia malayi RNA binding protein 0.0054 0.0513 0.1433
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0142 0.0305
Echinococcus granulosus intermediate filament protein 0.0023 0.0051 0.0012
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0044 0.0366 0.0614
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0122 0.1521 0.59
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.0309 0.0266
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0072 0.0774 0.2163
Echinococcus granulosus sodium and chloride dependent glycine 0.0044 0.0366 0.0614
Echinococcus multilocularis serotonin transporter 0.0261 0.358 0.3551
Brugia malayi beta-lactamase family protein 0.0029 0.0142 0.0398
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0044 0.0366 0.0614
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0041 0.0309 0.0713
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0103 0.1231 0.4657
Echinococcus multilocularis musashi 0.0023 0.0051 0.0007
Schistosoma mansoni lamin 0.0023 0.0051 0.0018
Loa Loa (eye worm) intermediate filament protein 0.0023 0.0051 0.0018
Schistosoma mansoni sodium/chloride dependent transporter 0.0044 0.0366 0.0909
Mycobacterium ulcerans thymidylate synthase 0.017 0.2229 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.016 0.0359
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.025 0.3418 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.025 0.3418 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0072 0.0774 0.2064
Loa Loa (eye worm) hypothetical protein 0.0023 0.0051 0.0018
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.017 0.2229 0.8929
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0092 0.1078 0.4003
Brugia malayi dihydrofolate reductase family protein 0.0069 0.0736 0.2057
Loa Loa (eye worm) norepinephrine transporter 0.0261 0.358 1
Toxoplasma gondii ABC1 family protein 0.0029 0.0142 0.0305
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0044 0.0366 0.4646
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.025 0.3418 1
Brugia malayi Dihydrofolate reductase 0.0069 0.0736 0.2057
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0044 0.0366 0.1001
Leishmania major trypanothione reductase 0.0041 0.0309 0.0535
Loa Loa (eye worm) hypothetical protein 0.0261 0.358 1
Trichomonas vaginalis D-aminoacylase, putative 0.0029 0.0142 0.029
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0044 0.0366 0.1022
Brugia malayi RNA recognition motif domain containing protein 0.0054 0.0513 0.1433
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0023 0.0051 0.0018
Schistosoma mansoni sodium/chloride dependent transporter 0.0261 0.358 1
Echinococcus granulosus neuropeptide s receptor 0.0376 0.5277 1
Echinococcus granulosus thymidylate synthase 0.017 0.2229 0.4174
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0072 0.0774 0.0733
Onchocerca volvulus 0.017 0.2229 0.6178
Onchocerca volvulus 0.0044 0.0366 0.0909
Loa Loa (eye worm) TAR-binding protein 0.0054 0.0513 0.1324
Chlamydia trachomatis dihydrofolate reductase 0.0069 0.0736 1
Loa Loa (eye worm) thymidylate synthase 0.017 0.2229 0.6178
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0072 0.0774 0.2064
Schistosoma mansoni tar DNA-binding protein 0.0054 0.0513 0.1324
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0029 0.0142 0.0277
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0044 0.0366 0.0909
Loa Loa (eye worm) hypothetical protein 0.0029 0.0142 0.0277
Trypanosoma brucei trypanothione reductase 0.0041 0.0309 0.0535
Loa Loa (eye worm) glutathione reductase 0.0041 0.0309 0.0748
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0044 0.0366 0.0909
Echinococcus multilocularis tumor protein p63 0.0241 0.3279 0.3248
Schistosoma mansoni tar DNA-binding protein 0.0054 0.0513 0.1324
Loa Loa (eye worm) hypothetical protein 0.0261 0.358 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0103 0.1231 0.4657
Onchocerca volvulus 0.0023 0.0051 0.0018
Loa Loa (eye worm) hypothetical protein 0.0044 0.0366 0.0909
Schistosoma mansoni cellular tumor antigen P53 0.0035 0.0231 0.0528
Brugia malayi TAR-binding protein 0.0054 0.0513 0.1433
Leishmania major hypothetical protein, conserved 0.003 0.016 0.0056
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0081 0.0908 0.2457
Echinococcus multilocularis lamin dm0 0.0023 0.0051 0.0007
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0044 0.0366 0.0323
Echinococcus multilocularis beta LACTamase domain containing family member 0.0029 0.0142 0.0098
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0044 0.0366 0.0909
Echinococcus multilocularis dihydrofolate reductase 0.0069 0.0736 0.0695
Brugia malayi brahma associated protein 60 kDa 0.0023 0.0045 0.0125
Onchocerca volvulus 0.0044 0.0366 0.0909
Echinococcus granulosus sodium and chloride dependent glycine 0.0044 0.0366 0.0614
Brugia malayi hypothetical protein 0.0044 0.0366 0.1022
Echinococcus multilocularis tar DNA binding protein 0.0054 0.0513 0.047
Echinococcus multilocularis sodium and chloride dependent glycine 0.0044 0.0366 0.0323
Loa Loa (eye worm) thioredoxin reductase 0.0041 0.0309 0.0748
Mycobacterium tuberculosis Probable dehydrogenase 0.0092 0.1078 0.4003
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.016 0.0056
Loa Loa (eye worm) hypothetical protein 0.0029 0.0142 0.0277
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0103 0.1231 0.5216
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0069 0.0736 0.2542
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0044 0.0366 0.1001
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0044 0.0366 0.1001
Brugia malayi thymidylate synthase 0.017 0.2229 0.6225
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0239 0.3256 1
Schistosoma mansoni tar DNA-binding protein 0.0054 0.0513 0.1324

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1689 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) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

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