Detailed information for compound 1376068

Basic information

Technical information
  • TDR Targets ID: 1376068
  • Name: [(5S)-3-[[3,5-bis(trifluoromethyl)phenyl]meth yl]-3,9-diazaspiro[4.5]decan-9-yl]-(thiadiazo l-4-yl)methanone
  • MW: 478.454 | Formula: C20H20F6N4OS
  • H donors: 0 H acceptors: 3 LogP: 4.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1csnn1)N1CCC[C@]2(C1)CCN(C2)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C20H20F6N4OS/c21-19(22,23)14-6-13(7-15(8-14)20(24,25)26)9-29-5-3-18(11-29)2-1-4-30(12-18)17(31)16-10-32-28-27-16/h6-8,10H,1-5,9,11-12H2/t18-/m0/s1
  • InChiKey: ULDIRBDOQHSTDL-SFHVURJKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[4.5]decan-9-yl]-(4-thiadiazolyl)methanone
  • [(5S)-3-[3,5-bis(trifluoromethyl)benzyl]-3,9-diazaspiro[4.5]decan-9-yl]-(thiadiazol-4-yl)methanone
  • [(5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[4.5]decan-9-yl]-(1,2,3-thiadiazol-4-yl)methanone
  • NCGC00011679
  • PCOP-574694

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
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 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
Trypanosoma cruzi cytochrome P450, putative 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
Leishmania infantum cytochrome p450-like 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
Candida albicans cytochrome P450 556 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein 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
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) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trypanosoma brucei 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
Leishmania braziliensis cytochrome p450-like protein 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
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Candida albicans cytochrome P450 56 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
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
Trypanosoma brucei gambiense cytochrome P450, putative 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
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 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
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
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0013 0 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0013 0 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0043 0.1118 1
Entamoeba histolytica protein kinase, putative 0.0102 0.3343 1
Leishmania major cytochrome p450-like protein 0.0023 0.0396 0.3548
Echinococcus multilocularis cyclin dependent kinase 5 0.0043 0.1118 0.3343
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0043 0.1118 0.3343
Echinococcus multilocularis cyclin dependent kinase 1 0.0043 0.1118 0.3343
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0396 0.3548
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0102 0.3343 0.3343
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0013 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0863 0.0863
Trichomonas vaginalis AGC family protein kinase 0.0102 0.3343 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0013 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.0396 0.0396
Loa Loa (eye worm) hypothetical protein 0.0041 0.1065 0.1065
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0043 0.1118 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0013 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.1118 0.3343
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0013 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0013 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0013 0 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0043 0.1118 1
Trypanosoma brucei cdc2-related kinase 1 0.0043 0.1118 1
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0396 0.3548
Mycobacterium leprae putative cytochrome p450 0.0013 0 0.5
Giardia lamblia Kinase, CMGC CDK 0.0043 0.1118 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.1118 0.3343
Plasmodium vivax protein kinase Crk2 0.0043 0.1118 0.5
Trypanosoma brucei cdc2-related kinase 3 0.0043 0.1118 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0396 0.0396
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0013 0 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0043 0.1118 0.1118
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0043 0.1118 0.1118
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0013 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0036 0.0863 0.0863
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0396 0.0396
Echinococcus granulosus cyclin dependent kinase 1 0.0043 0.1118 0.3343
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0013 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0102 0.3343 1
Brugia malayi Protein kinase domain containing protein 0.0102 0.3343 0.3343
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0396 1
Brugia malayi cell division control protein 2 homolog 0.0043 0.1118 0.1118
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0013 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0013 0 0.5
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0102 0.3343 1
Trypanosoma cruzi cdc2-related kinase 3 0.0043 0.1118 1
Giardia lamblia Kinase, CMGC CDK 0.0043 0.1118 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0013 0 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0043 0.1118 0.3343
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0102 0.3343 1
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.3343 1
Plasmodium falciparum protein kinase 5 0.0043 0.1118 0.5
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0043 0.1118 1
Echinococcus granulosus cyclin dependent kinase 0.0043 0.1118 0.3343
Echinococcus multilocularis cyclin dependent kinase 0.0043 0.1118 0.3343
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0013 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0013 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0043 0.1118 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0043 0.1118 0.1118
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0013 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.0396 0.0396
Brugia malayi Protein kinase domain containing protein 0.0043 0.1118 0.1118
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0396 0.3548
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0013 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0102 0.3343 1
Brugia malayi phosphoinositide-dependent protein kinase I 0.0102 0.3343 0.3343
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0102 0.3343 0.3343
Echinococcus granulosus cyclin dependent kinase 5 0.0043 0.1118 0.3343
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0396 0.0396
Trypanosoma cruzi cdc2-related kinase 1 0.0043 0.1118 1

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-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.251188643 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
AC50 (functional) = 0.251188643 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
AC50 (functional) = 15.84893192 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
Potency (ADMET) = 0.2512 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 0.2512 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 0.2512 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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