Detailed information for compound 1403078

Basic information

Technical information
  • TDR Targets ID: 1403078
  • Name: N-cycloheptyl-1-(2-phenylacetyl)piperidine-4- carboxamide
  • MW: 342.475 | Formula: C21H30N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)C(=O)Cc1ccccc1)NC1CCCCCC1
  • InChi: 1S/C21H30N2O2/c24-20(16-17-8-4-3-5-9-17)23-14-12-18(13-15-23)21(25)22-19-10-6-1-2-7-11-19/h3-5,8-9,18-19H,1-2,6-7,10-16H2,(H,22,25)
  • InChiKey: RDJSTMQYPPMTHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cycloheptyl-1-(1-oxo-2-phenylethyl)-4-piperidinecarboxamide
  • N-cycloheptyl-1-(2-phenylacetyl)isonipecotamide
  • N-cycloheptyl-1-(2-phenylethanoyl)piperidine-4-carboxamide
  • MLS000113244
  • SMR000109148
  • 1-Phenylacetyl-piperidine-4-carboxylic acid cycloheptylamide
  • BAS 04845111
  • TimTec1_007977
  • ZINC03004168
  • IDI1_033631

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0083 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.0275 0.0275
Trypanosoma brucei glucosidase, putative 0.0037 0.0026 0.2023
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0184 0.0172
Schistosoma mansoni hypothetical protein 0.0066 0.0275 0.0258
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0491 0.3925 0.3999
Schistosoma mansoni alpha glucosidase 0.0037 0.0026 0.0008
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0184 0.0172
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0083 0.0065
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.0275 0.0264
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0026 0.2023
Loa Loa (eye worm) hypothetical protein 0.0142 0.0932 0.095
Loa Loa (eye worm) hypothetical protein 0.0491 0.3925 0.3999
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0026 1
Schistosoma mansoni hypothetical protein 0.0066 0.0275 0.0258
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0083 0.0084
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0083 0.0071
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0083 1
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0491 0.3925 0.3918
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0083 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0873 0.72 0.7197
Loa Loa (eye worm) hypothetical protein 0.0043 0.0083 0.0084
Schistosoma mansoni hypothetical protein 0.0364 0.2831 0.2818
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.0275 0.0264
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0208 0.1498 0.1526
Schistosoma mansoni hypothetical protein 0.0364 0.2831 0.2818
Loa Loa (eye worm) hypothetical protein 0.0208 0.1498 0.1526
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0184 0.0166
Loa Loa (eye worm) hypothetical protein 0.0043 0.0083 0.0084
Brugia malayi hypothetical protein 0.0036 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0491 0.3925 0.3999
Brugia malayi latrophilin 2 splice variant baaae 0.0142 0.0932 0.0932
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0035 0.0012 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.1135 0.1125
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0184 0.0166
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0184 0.0184
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0083 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0083 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0026 0.0014
Echinococcus multilocularis GPCR, family 2 0.0066 0.0275 0.0264
Loa Loa (eye worm) hypothetical protein 0.0043 0.0083 0.0084
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0184 0.0166
Loa Loa (eye worm) hypothetical protein 0.0066 0.0275 0.0281
Echinococcus granulosus lysosomal alpha glucosidase 0.0166 0.1135 0.1125
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0026 0.2023
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0083 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0026 0.0026
Brugia malayi Glycosyl hydrolases family 31 protein 0.0166 0.1135 0.1135
Loa Loa (eye worm) beta-lactamase 0.0043 0.0083 0.0084
Echinococcus granulosus geminin 0.0364 0.2831 0.2823
Mycobacterium ulcerans ion transport protein 0.0078 0.038 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.1135 0.1125
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0184 0.0187
Schistosoma mansoni alpha-glucosidase 0.0143 0.0937 0.0921
Echinococcus multilocularis geminin 0.0364 0.2831 0.2823
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0184 0.0172
Loa Loa (eye worm) hypothetical protein 0.0043 0.0083 0.0084
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0083 1
Schistosoma mansoni alpha-glucosidase 0.0143 0.0937 0.0921
Echinococcus granulosus GPCR family 2 0.0066 0.0275 0.0264
Onchocerca volvulus 0.0096 0.0534 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0166 0.1135 0.1157
Loa Loa (eye worm) hypothetical protein 0.0043 0.0083 0.0084
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0026 0.2023
Toxoplasma gondii ABC1 family protein 0.0043 0.0083 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0083 0.5
Brugia malayi Latrophilin receptor protein 2 0.0066 0.0275 0.0275
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.0275 0.0281
Loa Loa (eye worm) voltage-gated potassium channel 0.1178 0.9814 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0083 0.0084
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0026 0.0014
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.0491 0.3925 0.3918
Schistosoma mansoni hypothetical protein 0.0066 0.0275 0.0258
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0018 0.0006
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0083 0.0083
Leishmania major hypothetical protein, conserved 0.0043 0.0083 1
Brugia malayi beta-lactamase 0.0043 0.0083 0.0083
Brugia malayi Calcitonin receptor-like protein seb-1 0.0208 0.1498 0.1498
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0083 0.0071
Loa Loa (eye worm) hepatopoietin HPO2 0.0035 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0142 0.0932 0.0916
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0018 0.0006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0208 0.1498 0.1498
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0083 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0083 1
Schistosoma mansoni hypothetical protein 0.0066 0.0275 0.0258
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.0275 0.0264
Brugia malayi beta-lactamase family protein 0.0043 0.0083 0.0083
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0026 0.0026
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2093 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0026 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0083 0.0065
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0026 0.2023
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.0275 0.0264
Brugia malayi beta-lactamase family protein 0.0043 0.0083 0.0083
Trichomonas vaginalis esterase, putative 0.0043 0.0083 1
Brugia malayi Augmenter of liver regeneration 0.0035 0.0012 0.0012
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0184 0.0172
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0083 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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.

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