Detailed information for compound 1360445

Basic information

Technical information
  • TDR Targets ID: 1360445
  • Name: 1-(1H-indol-3-ylmethyl)-N,N-dimethylpiperidin e-4-carboxamide
  • MW: 285.384 | Formula: C17H23N3O
  • H donors: 1 H acceptors: 1 LogP: 1.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)Cc1c[nH]c2c1cccc2)N(C)C
  • InChi: 1S/C17H23N3O/c1-19(2)17(21)13-7-9-20(10-8-13)12-14-11-18-16-6-4-3-5-15(14)16/h3-6,11,13,18H,7-10,12H2,1-2H3
  • InChiKey: FVAOPWYMUSABRQ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1H-indol-3-ylmethyl)-N,N-dimethyl-piperidine-4-carboxamide
  • 1-(1H-indol-3-ylmethyl)-N,N-dimethyl-isonipecotamide
  • NCI60_003961
  • NCI42255
  • NCGC00013496
  • NSC-42255
  • NCIStruc1_001102
  • 1-(1H-indol-3-ylmethyl)-N,N-dimethyl-4-piperidinecarboxamide
  • NCIStruc2_001523

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5
Echinococcus multilocularis Zinc carboxypeptidase family protein 0.0054 0.0733 0.0733
Brugia malayi Zinc carboxypeptidase family protein 0.0054 0.0733 1
Loa Loa (eye worm) zinc carboxypeptidase 0.0054 0.0733 0.0908
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0396 0.0396
Loa Loa (eye worm) zinc carboxypeptidase 0.0054 0.0733 0.0908
Schistosoma mansoni peptidase 0.0054 0.0733 0.0351
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0396 0.049
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0733 0.0908
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0054 0.0733 1
Plasmodium vivax hypothetical protein, conserved 0.0054 0.0733 1
Brugia malayi Zinc carboxypeptidase family protein 0.0054 0.0733 1
Toxoplasma gondii zinc carboxypeptidase, putative 0.0054 0.0733 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0054 0.0733 1
Schistosoma mansoni carboxypeptidase N (M14 family) 0.0054 0.0733 0.0351
Brugia malayi Zinc carboxypeptidase family protein 0.0054 0.0733 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5
Schistosoma mansoni peptidase 0.0054 0.0733 0.0351
Loa Loa (eye worm) hypothetical protein 0.0054 0.0733 0.0908
Schistosoma mansoni metallocarboxypeptidase D peptidase unit 2 (M14 family) 0.0054 0.0733 0.0351
Trypanosoma cruzi Carboxypeptidase-like protein 0.0054 0.0733 1
Brugia malayi Carboxypeptidase A2 precursor 0.0054 0.0733 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0054 0.0733 0.5
Echinococcus multilocularis cytosolic carboxypeptidase protein 5 0.0054 0.0733 0.0733
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0396 0.0396
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0054 0.0733 0.5
Trypanosoma brucei Carboxypeptidase-like protein 0.0054 0.0733 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0733 0.0908
Onchocerca volvulus 0.0315 1 1
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0315 1 1
Schistosoma mansoni peptidase 0.0054 0.0733 0.0351
Schistosoma mansoni family M14 non-peptidase homologue (M14 family) 0.0054 0.0733 0.0351
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0054 0.0733 1
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0054 0.0733 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5
Echinococcus granulosus Zinc carboxypeptidase family protein 0.0054 0.0733 0.0733
Trypanosoma cruzi zinc carboxypeptidase, putative 0.0054 0.0733 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.0054 0.0733 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0733 0.0908
Onchocerca volvulus 0.0315 1 1
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0054 0.0733 1
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0054 0.0733 1
Brugia malayi Zinc carboxypeptidase family protein 0.0054 0.0733 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0733 0.0908
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0396 0.0396
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0054 0.0733 1
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0054 0.0733 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0054 0.0733 0.5
Echinococcus granulosus cytosolic carboxypeptidase 1 0.0054 0.0733 0.0733
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0396 0.5397
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5
Echinococcus multilocularis 0.0054 0.0733 0.0733
Loa Loa (eye worm) hypothetical protein 0.0054 0.0733 0.0908
Loa Loa (eye worm) hypothetical protein 0.0054 0.0733 0.0908
Schistosoma mansoni hypothetical protein 0.0054 0.0733 0.0351
Onchocerca volvulus 0.0315 1 1
Brugia malayi Zinc carboxypeptidase family protein 0.0054 0.0733 1
Loa Loa (eye worm) zinc carboxypeptidase 0.0054 0.0733 0.0908
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0315 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0733 0.0908
Loa Loa (eye worm) hypothetical protein 0.0054 0.0733 0.0908
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0396 0.0396
Brugia malayi Zinc carboxypeptidase family protein 0.0054 0.0733 1
Brugia malayi Zinc carboxypeptidase family protein 0.0054 0.0733 1
Toxoplasma gondii flagellar/basal body protein 0.0054 0.0733 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0733 0.0908
Schistosoma mansoni protease m14 carboxypeptidase 0.0054 0.0733 0.0351
Loa Loa (eye worm) hypothetical protein 0.0261 0.808 1
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0054 0.0733 1
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0315 1 1
Echinococcus granulosus cytosolic carboxypeptidase protein 5 0.0054 0.0733 0.0733
Onchocerca volvulus 0.0315 1 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5
Loa Loa (eye worm) zinc carboxypeptidase 0.0054 0.0733 0.0908
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0054 0.0733 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0054 0.0733 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 5.011872336 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (ADMET) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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.

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