Detailed information for compound 1349773

Basic information

Technical information
  • TDR Targets ID: 1349773
  • Name: 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1 ]heptanyl]-N-phenylmethanesulfonamide
  • MW: 307.408 | Formula: C16H21NO3S
  • H donors: 1 H acceptors: 3 LogP: 2.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)Nc1ccccc1)(C)C
  • InChi: 1S/C16H21NO3S/c1-15(2)12-8-9-16(15,14(18)10-12)11-21(19,20)17-13-6-4-3-5-7-13/h3-7,12,17H,8-11H2,1-2H3/t12-,16-/m1/s1
  • InChiKey: ADKFVONVCIXICR-MLGOLLRUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(1S,4R)-7,7-dimethyl-2-oxo-norbornan-1-yl]-N-phenyl-methanesulfonamide
  • 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-norbornanyl]-N-phenylmethanesulfonamide
  • 1-[(1S,4R)-2-keto-7,7-dimethyl-norbornan-1-yl]-N-phenyl-methanesulfonamide
  • 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-phenyl-methanesulfonamide
  • NCGC00014981
  • NSC-678509
  • NCI678509

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0493 0.1973
Trichomonas vaginalis CAMK family protein kinase 0.0038 0.0484 0.1927
Plasmodium falciparum calcium-dependent protein kinase 5 0.0038 0.0484 0.0404
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0043 0.0589 1
Trypanosoma brucei glucose transporter, putative 0.0038 0.0493 0.8107
Schistosoma mansoni glucose transport protein 0.0124 0.216 0.6947
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0493 0.1973
Leishmania major glucose transporter/membrane transporter D2, putative 0.0038 0.0493 0.8107
Schistosoma mansoni survival motor neuron protein 0.0048 0.0692 0.2033
Trypanosoma cruzi hexose transporter, putative 0.0038 0.0493 0.8107
Mycobacterium tuberculosis Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) 0.0023 0.0202 1
Loa Loa (eye worm) hypothetical protein 0.015 0.2679 0.6065
Echinococcus multilocularis lysyl tRNA synthetase 0.0028 0.0283 0.0464
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Loa Loa (eye worm) major facilitator superfamily transporter 0.0017 0.0084 0.0097
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0038 0.0484 0.0929
Treponema pallidum prolyl-tRNA synthetase 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Loa Loa (eye worm) hypothetical protein 0.003 0.0333 0.067
Mycobacterium ulcerans fusion protein of transposase for IS2606 and sialic acid-transport integral membrane protein NanT 0.0017 0.0084 0.2954
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.439 1
Schistosoma mansoni lysyl-tRNA synthetase 0.0028 0.0283 0.0668
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Trypanosoma brucei glucose transporter, putative 0.0038 0.0493 0.8107
Echinococcus multilocularis geminin 0.017 0.3073 0.6942
Loa Loa (eye worm) sugar transporter 0.0124 0.216 0.4873
Trichomonas vaginalis prolyl-tRNA synthetase, putative 0.0037 0.0469 0.1855
Echinococcus multilocularis calcium dependent protein kinase 0.0035 0.0438 0.0823
Trypanosoma brucei THT1 - hexose transporter, putative 0.0038 0.0493 0.8107
Echinococcus granulosus calcium dependent protein kinase 0.0035 0.0438 0.0823
Schistosoma mansoni hypothetical protein 0.017 0.3073 1
Plasmodium falciparum calcium-dependent protein kinase 2 0.0038 0.0484 0.0404
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0038 0.0484 0.0929
Loa Loa (eye worm) hypothetical protein 0.0037 0.0469 0.0983
Plasmodium vivax CDK-related protein kinase 6, putative 0.0524 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0124 0.216 0.4823
Trypanosoma brucei glucose transporter, putative 0.0038 0.0493 0.8107
Toxoplasma gondii facilitative glucose transporter GT1 0.0124 0.216 0.3201
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0692 0.1412
Giardia lamblia Prolyl-tRNA synthetase 0.0037 0.0469 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0038 0.0493 0.8107
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0038 0.0484 0.0929
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0038 0.0484 0.0404
Echinococcus multilocularis muscleblind protein 0.015 0.2679 0.6026
Brugia malayi Cam kinase protein 1 0.0038 0.0484 0.0929
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Loa Loa (eye worm) hypothetical protein 0.0038 0.0484 0.1017
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0024 0.0217 0.0641
Giardia lamblia Lysyl-tRNA synthetase 0.0028 0.0283 0.5182
Loa Loa (eye worm) hypothetical protein 0.0037 0.0469 0.0983
Schistosoma mansoni serine/threonine protein kinase 0.0038 0.0484 0.1339
Loa Loa (eye worm) major facilitator superfamily transporter 0.0017 0.0084 0.0097
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0043 0.0589 1
Schistosoma mansoni protein kinase 0.0038 0.0484 0.1339
Plasmodium vivax proline--tRNA ligase, putative 0.0043 0.0589 0.051
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0028 0.0283 0.3046
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0038 0.0484 0.0929
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0037 0.0469 0.1289
Schistosoma mansoni hypothetical protein 0.0048 0.0692 0.2033
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Mycobacterium tuberculosis Lysyl-tRNA synthetase 2 LysX 0.0023 0.0202 1
Trichomonas vaginalis sugar transporter, putative 0.0038 0.0493 0.1973
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0028 0.0283 1
Plasmodium falciparum calcium-dependent protein kinase 4 0.0038 0.0484 0.0404
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0038 0.0484 0.0617
Trypanosoma cruzi hexose transporter, putative 0.0038 0.0493 0.8107
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0028 0.0283 0.0961
Schistosoma mansoni hypothetical protein 0.0124 0.216 0.6947
Brugia malayi lysyl-tRNA synthetase 0.0028 0.0283 0.0464
Echinococcus granulosus glutamyl tRNA synthetase cytoplasmic 0.0037 0.0469 0.0895
Chlamydia trachomatis lysine--tRNA ligase 0.0028 0.0283 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0124 0.216 0.4823
Leishmania major glucose transporter, lmgt2 0.0038 0.0493 0.8107
Trypanosoma brucei glucose transporter 1E 0.0038 0.0493 0.8107
Leishmania major glucose transporter, lmgt1 0.0038 0.0493 0.8107
Trypanosoma brucei glucose transporter, putative 0.0038 0.0493 0.8107
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0038 0.0484 0.0929
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0038 0.0484 0.0404
Trypanosoma brucei glucose transporter, putative 0.0038 0.0493 0.8107
Plasmodium vivax lysine--tRNA ligase, putative 0.0028 0.0283 0.0201
Mycobacterium ulcerans sugar transporter 0.0017 0.0084 0.2954
Plasmodium falciparum calcium-dependent protein kinase 3 0.0038 0.0484 0.0404
Trypanosoma brucei glucose transporter, putative 0.0038 0.0493 0.8107
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0038 0.0484 0.1017
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0028 0.0283 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0038 0.0484 0.0929
Loa Loa (eye worm) hypothetical protein 0.0028 0.0283 0.0556
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Loa Loa (eye worm) hypothetical protein 0.015 0.2679 0.6065
Entamoeba histolytica prolyl-tRNA synthetase, putative 0.0037 0.0469 0.9253
Plasmodium falciparum lysine--tRNA ligase 0.0028 0.0283 0.0201
Mycobacterium ulcerans sugar-transport integral membrane protein SugI 0.0017 0.0084 0.2954
Echinococcus multilocularis General substrate transporter 0.0106 0.1821 0.4034
Trypanosoma cruzi hexose transporter, putative 0.0021 0.0154 0.1383
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0038 0.0484 0.0929
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0038 0.0484 0.7919
Echinococcus granulosus geminin 0.017 0.3073 0.6942
Entamoeba histolytica protein kinase, putative 0.0038 0.0484 1
Trichomonas vaginalis glucose transporter, putative 0.0038 0.0493 0.1973
Plasmodium falciparum protein kinase 7 0.0349 0.6571 0.6542
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0043 0.0589 1
Trypanosoma brucei glucose transporter, putative 0.0038 0.0493 0.8107
Toxoplasma gondii prolyl-tRNA synthetase (ProRS) 0.0043 0.0589 0.0779
Plasmodium falciparum mitogen-activated protein kinase 2 0.02 0.3649 0.3595
Toxoplasma gondii protein kinase, putative 0.0349 0.6571 1
Trypanosoma cruzi hexose transporter 0.0038 0.0493 0.8107
Loa Loa (eye worm) hypothetical protein 0.0237 0.439 1
Schistosoma mansoni glucose transport protein 0.0124 0.216 0.6947
Entamoeba histolytica protein kinase, putative 0.0038 0.0484 1
Plasmodium falciparum hexose transporter 0.0124 0.216 0.2094
Toxoplasma gondii cell-cycle-associated protein kinase MAPK, putative 0.02 0.3649 0.5495
Brugia malayi Muscleblind-like protein 0.015 0.2679 0.6026
Plasmodium vivax mitogen-activated protein kinase 2, putative 0.02 0.3649 0.3595
Onchocerca volvulus 0.0048 0.0692 1
Trichomonas vaginalis sugar transporter, putative 0.0038 0.0493 0.1973
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0124 0.216 0.4823
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Brugia malayi Bifunctional aminoacyl-tRNA synthetase 0.0037 0.0469 0.0895
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0124 0.216 0.4823
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0028 0.0283 0.395
Mycobacterium ulcerans integral membrane transport protein 0.0017 0.0084 0.2954
Brugia malayi Cytochrome P450 family protein 0.0032 0.0362 0.0646
Schistosoma mansoni hypothetical protein 0.017 0.3073 1
Plasmodium falciparum calcium-dependent protein kinase 1 0.0038 0.0484 0.0404
Trichomonas vaginalis glucose transporter, putative 0.0038 0.0493 0.1973
Plasmodium vivax hexose transporter 0.0124 0.216 0.2094
Toxoplasma gondii lysine-tRNA ligase 0.0028 0.0283 0.0308
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Trypanosoma brucei THT1 - hexose transporter, putative 0.0038 0.0493 0.8107
Trypanosoma brucei glucose transporter, putative 0.0038 0.0493 0.8107
Trichomonas vaginalis conserved hypothetical protein 0.0124 0.216 1
Trichomonas vaginalis sugar transporter, putative 0.0038 0.0493 0.1973
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0124 0.216 0.4823
Schistosoma mansoni lysyl-tRNA synthetase 0.0028 0.0283 0.0668
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0124 0.216 0.4823
Leishmania major protein kinase, putative 0.0038 0.0484 0.7919
Mycobacterium leprae Probable prolyl tRNA synthetase ProS 0.0037 0.0469 1
Schistosoma mansoni glucose transport protein 0.0124 0.216 0.6947
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0362 0.0737
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0038 0.0484 0.0929
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0038 0.0484 0.0929
Schistosoma mansoni protein kinase 0.0038 0.0484 0.1339
Echinococcus multilocularis glutamyl tRNA synthetase cytoplasmic 0.0037 0.0469 0.0895
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0124 0.216 0.4823
Echinococcus granulosus lysyl tRNA synthetase 0.0028 0.0283 0.0464
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0038 0.0484 0.0617
Trypanosoma cruzi hexose transporter, putative 0.0038 0.0493 0.8107
Trypanosoma brucei glucose transporter 2A 0.0038 0.0493 0.8107
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0124 0.216 0.4823
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0038 0.0484 0.0404
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0028 0.0283 0.395
Schistosoma mansoni protein kinase 0.0038 0.0484 0.1339
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0043 0.0589 1
Echinococcus granulosus muscleblind protein 0.015 0.2679 0.6026
Brugia malayi hypothetical protein 0.0237 0.439 1
Leishmania major glucose transporter, lmgt3 0.0038 0.0493 0.8107
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0017 0.0084 0.5
Loa Loa (eye worm) sugar transporter 0.0017 0.0084 0.0097
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0038 0.0484 0.1017
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0037 0.0469 0.0895
Leishmania major lysyl-tRNA synthetase, putative 0.0028 0.0283 0.395
Plasmodium vivax calcium-dependent protein kinase, putative 0.0038 0.0484 0.0404
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0037 0.0469 0.1289
Trypanosoma brucei bifunctional aminoacyl-tRNA synthetase, putative 0.0043 0.0589 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0097
Plasmodium falciparum proline--tRNA ligase 0.0043 0.0589 0.051
Echinococcus granulosus General substrate transporter 0.0106 0.1821 0.4034
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0038 0.0484 0.0617
Brugia malayi Sugar transporter family protein 0.0124 0.216 0.4823
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.439 1
Echinococcus multilocularis muscleblind protein 1 0.015 0.2679 0.6026

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-cyp2c9 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-cyp2d6 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) = 1.995262315 uM 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) = 7.943282347 uM 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
Potency (functional) = 0.0794 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (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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