Detailed information for compound 1380076

Basic information

Technical information
  • TDR Targets ID: 1380076
  • Name: (5S)-9-methylsulfonyl-3-pyridin-4-yl-3,9-diaz aspiro[4.5]decane
  • MW: 295.4 | Formula: C14H21N3O2S
  • H donors: 0 H acceptors: 3 LogP: 1 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)N1CCC[C@]2(C1)CCN(C2)c1ccncc1
  • InChi: 1S/C14H21N3O2S/c1-20(18,19)17-9-2-5-14(12-17)6-10-16(11-14)13-3-7-15-8-4-13/h3-4,7-8H,2,5-6,9-12H2,1H3/t14-/m0/s1
  • InChiKey: LFQJIVPPRFXMAC-AWEZNQCLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5S)-9-methylsulfonyl-3-(4-pyridyl)-3,9-diazaspiro[4.5]decane
  • (5S)-9-mesyl-3-(4-pyridyl)-3,9-diazaspiro[4.5]decane
  • NCGC00011235
  • PCOP-408239

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
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 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0025 0.0671 0.5024
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0109 0.3382 1
Giardia lamblia Sentrin specific protease, putative 0.0013 0.0257 0.3667
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0329 0.0329
Leishmania major cytochrome p450-like protein 0.0015 0.0329 0.0928
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0046 0.132 1
Entamoeba histolytica hypothetical protein 0.0035 0.0985 0.743
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0329 0.0329
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0046 0.132 0.2539
Brugia malayi Cytochrome P450 family protein 0.0015 0.0329 0.0329
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3382 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0013 0.0257 0.1842
Loa Loa (eye worm) hypothetical protein 0.0013 0.0257 0.0257
Echinococcus multilocularis sentrin specific protease 8 0.0013 0.0257 0.0494
Echinococcus granulosus sentrin specific protease 7 0.0013 0.0257 0.0494
Trypanosoma brucei calpain-like protein, putative 0.0109 0.3382 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0985 0.1895
Schistosoma mansoni hypothetical protein 0.0035 0.0985 0.1895
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.0329 0.5
Brugia malayi XPG I-region family protein 0.0005 0.0017 0.0017
Loa Loa (eye worm) Ulp1 protease 0.0013 0.0257 0.0257
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3382 1
Trypanosoma brucei calpain, putative 0.0109 0.3382 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0025 0.0671 0.1946
Trypanosoma brucei SUMO1/Ulp2, putative 0.0013 0.0257 0.0714
Trypanosoma cruzi cysteine peptidase, Clan CA, family C48, putative 0.0013 0.0257 0.0714
Echinococcus granulosus hypothetical protein 0.0027 0.0708 0.1362
Echinococcus multilocularis sentrin specific protease 1 0.0046 0.132 0.2539
Schistosoma mansoni hypothetical protein 0.0027 0.0708 0.1362
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0013 0.0257 0.0494
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0013 0.0257 0.1842
Loa Loa (eye worm) flap endonuclease-1 0.0025 0.0671 0.0671
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0046 0.132 0.2539
Trichomonas vaginalis sentrin/sumo-specific protease, senp8, putative 0.0013 0.0257 0.1842
Echinococcus granulosus sentrin specific protease 8 0.0013 0.0257 0.0494
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0046 0.132 1
Schistosoma mansoni hypothetical protein 0.0166 0.5198 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.3382 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0708 0.0708
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family 0.0005 0.0017 0.0032
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3382 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0005 0.0017 0.0017
Loa Loa (eye worm) tumor suppressor 0.0315 1 1
Echinococcus multilocularis protein quaking 0.0027 0.0708 0.1362
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0985 0.1895
Plasmodium vivax sentrin-specific protease 1, putative 0.0046 0.132 1
Leishmania major SUMO1/Ulp2, putative,cysteine peptidase, Clan CA, family C48, putative 0.0013 0.0257 0.0714
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.3382 1
Brugia malayi hypothetical protein 0.0035 0.0985 0.0985
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0046 0.132 0.132
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0013 0.0257 0.1842
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0013 0.0257 0.1842
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3382 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0257 0.1842
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0329 0.0329
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3382 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0013 0.0257 0.1842
Entamoeba histolytica Flap nuclease, putative 0.0025 0.0671 0.5024
Echinococcus multilocularis exonuclease 1 0.0005 0.0017 0.0032
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0046 0.132 1
Echinococcus multilocularis geminin 0.0166 0.5198 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3382 1
Plasmodium vivax flap endonuclease 1, putative 0.0025 0.0671 0.5024
Schistosoma mansoni hypothetical protein 0.0027 0.0708 0.1362
Entamoeba histolytica hypothetical protein 0.0035 0.0985 0.743
Echinococcus granulosus DNA repair protein complementing XP G cells 0.0005 0.0017 0.0032
Chlamydia trachomatis deubiquitinase/deneddylase Dub2 0.0013 0.0257 0.5
Echinococcus granulosus geminin 0.0166 0.5198 1
Onchocerca volvulus 0.0013 0.0257 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0013 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0046 0.132 0.132
Plasmodium falciparum sentrin-specific protease 1 0.0046 0.132 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0025 0.0671 0.5024
Loa Loa (eye worm) XPG I-region family protein 0.0005 0.0017 0.0017
Plasmodium vivax sentrin-specific protease 2, putative 0.0013 0.0257 0.1842
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0013 0.0257 0.1842
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0013 0.0257 0.1842
Giardia lamblia Flap structure-specific endonuclease 0.0025 0.0671 1
Schistosoma mansoni flap endonuclease-1 0.0023 0.0592 0.114
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0025 0.0671 0.1946
Echinococcus granulosus protein quaking 0.0027 0.0708 0.1362
Echinococcus granulosus sentrin specific protease 1 0.0046 0.132 0.2539
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0109 0.3382 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0013 0.0257 0.1842
Trypanosoma cruzi SUMO1/Ulp2, putative 0.0013 0.0257 0.0714
Trypanosoma cruzi hypothetical protein 0.0013 0.0257 0.0714
Echinococcus granulosus exonuclease 1 0.0005 0.0017 0.0032
Echinococcus multilocularis flap endonuclease 1 0.0025 0.0671 0.1292
Echinococcus multilocularis flap endonuclease GEN 1 0.0005 0.0017 0.0032
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3382 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0013 0.0257 0.0257
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0013 0.0257 0.0257
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3382 1
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0013 0.0257 0.1842
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0985 0.1895
Echinococcus multilocularis DNA repair protein complementing XP G cells 0.0005 0.0017 0.0032
Echinococcus multilocularis sentrin specific protease 7 0.0013 0.0257 0.0494
Loa Loa (eye worm) hypothetical protein 0.0011 0.0191 0.0191
Brugia malayi Cytochrome P450 family protein 0.0015 0.0329 0.0329
Entamoeba histolytica hypothetical protein 0.0035 0.0985 0.743
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0013 0.0257 0.1842
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0329 0.0928
Schistosoma mansoni hypothetical protein 0.0166 0.5198 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0013 0.0257 0.1842
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.3382 1
Echinococcus granulosus flap endonuclease GEN 1 0.0005 0.0017 0.0032
Brugia malayi hypothetical protein 0.0027 0.0708 0.0708
Plasmodium falciparum flap endonuclease 1 0.0025 0.0671 0.5024
Entamoeba histolytica hypothetical protein 0.0035 0.0985 0.743
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3382 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0017 0.0017
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0329 0.0928
Trypanosoma brucei cytochrome P450, putative 0.0015 0.0329 0.0928
Loa Loa (eye worm) Ulp1 protease 0.0013 0.0257 0.0257
Brugia malayi Flap endonuclease-1 0.0025 0.0671 0.0671
Chlamydia trachomatis deubiquitinase/deneddylase Dub1 0.0013 0.0257 0.5
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0013 0.0257 0.1842
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family member 0.0005 0.0017 0.0032
Schistosoma mansoni exonuclease 0.0005 0.0017 0.0032
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0013 0.0257 0.0494
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0013 0.0257 0.1842
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3382 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0013 0.0257 0.1842
Brugia malayi Temporarily assigned gene name protein 44 0.0027 0.0708 0.0708
Trichomonas vaginalis Sentrin-specific protease, putative 0.0013 0.0257 0.1842
Trypanosoma brucei hypothetical protein 0.0109 0.3382 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0013 0.0257 0.1842
Echinococcus granulosus flap endonuclease 1 0.0025 0.0671 0.1292
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0025 0.0671 0.1946

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-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-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-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (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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