Detailed information for compound 1338405

Basic information

Technical information
  • TDR Targets ID: 1338405
  • Name: [(2S,3S,6R)-6-[2-[[(2R,3R)-2,4-dimethyl-3-(ph enylmethoxy)pentylidene]amino]oxyethyl]-3-(4- methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]met hyl N-propylcarbamate
  • MW: 582.728 | Formula: C33H46N2O7
  • H donors: 1 H acceptors: 1 LogP: 6.38 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\[C@H]([C@@H](C(C)C)OCc2ccccc2)C)C=C[C@@H]1Oc1ccc(cc1)OC
  • InChi: 1S/C33H46N2O7/c1-6-19-34-33(36)39-23-31-30(41-28-14-12-27(37-5)13-15-28)17-16-29(42-31)18-20-40-35-21-25(4)32(24(2)3)38-22-26-10-8-7-9-11-26/h7-17,21,24-25,29-32H,6,18-20,22-23H2,1-5H3,(H,34,36)/b35-21-/t25-,29+,30+,31+,32-/m1/s1
  • InChiKey: SRCCUAUFCFBBMK-REKHPNNJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-propylcarbamic acid [(2S,3S,6R)-6-[2-[[(2R,3R)-2,4-dimethyl-3-(phenylmethoxy)pentylidene]amino]oxyethyl]-3-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl ester
  • N-propylcarbamic acid [(2S,3S,6R)-6-[2-[[(2R,3R)-3-(benzyloxy)-2,4-dimethyl-pentylidene]amino]oxyethyl]-3-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl ester

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 cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor 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) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CYP4Cod1 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 braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
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
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei cytochrome P450, putative 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
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi 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_126582 All targets in OG5_126582
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major cytochrome p450-like protein 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 major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
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
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
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
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0636 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0213 0.2636 0.2636
Brugia malayi FAT domain containing protein 0.0093 0.054 0.054
Trichomonas vaginalis PIKK family atypical protein kinase 0.0473 0.7161 0.7161
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0213 0.2636 0.2636
Trichomonas vaginalis PIKK family atypical protein kinase 0.0413 0.6113 0.6113
Loa Loa (eye worm) hypothetical protein 0.013 0.1178 0.1178
Trichomonas vaginalis PIKK family atypical protein kinase 0.0473 0.7161 0.7161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0171 0.1893 0.1893
Trichomonas vaginalis PIKK family atypical protein kinase 0.038 0.5541 0.5541
Trichomonas vaginalis PIKK family atypical protein kinase 0.0473 0.7161 0.7161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0376 0.5475 0.5475
Trichomonas vaginalis PIKK family atypical protein kinase 0.0343 0.4903 0.4903
Trichomonas vaginalis PIKK family atypical protein kinase 0.0636 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.7733 0.7733
Trichomonas vaginalis conserved hypothetical protein 0.0134 0.1255 0.1255
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0636 1 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0636 1 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.012 0.1016 0.1016
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0213 0.2636 0.2636
Echinococcus multilocularis serine protein kinase ATM 0.012 0.1016 0.1016
Giardia lamblia GTOR 0.0636 1 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0636 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0301 0.416 0.416
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0506 0.7742 0.7742
Trichomonas vaginalis PIKK family atypical protein kinase 0.0543 0.838 0.838
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.012 0.1016 0.1016
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0134 0.1255 0.1753
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0636 1 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0636 1 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0213 0.2636 0.2636
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.054 0.054
Trichomonas vaginalis PIKK family atypical protein kinase 0.0473 0.7161 0.7161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0427 0.6352 0.6352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0343 0.4903 0.4903
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0093 0.054 0.054
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.7733 0.7733
Toxoplasma gondii FATC domain-containing protein 0.012 0.1016 0.1418
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0213 0.2636 0.2636
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.7733 0.7733
Schistosoma mansoni hypothetical protein 0.0093 0.054 0.054
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.012 0.1016 0.1016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0473 0.7161 0.7161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0343 0.4894 0.4894
Loa Loa (eye worm) phosphatidylinositol 3 0.0636 1 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1016 0.1016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0473 0.7161 0.7161
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.012 0.1016 0.1016
Toxoplasma gondii target of rapamycin (TOR), putative 0.0473 0.7161 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0636 1 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.012 0.1016 0.1016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0343 0.4894 0.4894
Trichomonas vaginalis PIKK family atypical protein kinase 0.0473 0.7161 0.7161
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0093 0.054 0.054
Loa Loa (eye worm) hypothetical protein 0.0093 0.054 0.054
Trypanosoma cruzi target of rapamycin kinase 3 0.0506 0.7742 0.7742
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.1016 0.1016
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.1016 0.1016
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0506 0.7742 0.7742
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.7733 0.7733
Trichomonas vaginalis PIKK family atypical protein kinase 0.0343 0.4903 0.4903
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0636 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.0301 0.0301
Trichomonas vaginalis PIKK family atypical protein kinase 0.0343 0.4903 0.4903
Trichomonas vaginalis PIKK family atypical protein kinase 0.038 0.5541 0.5541
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0079 0.0301 0.0301
Trichomonas vaginalis PIKK family atypical protein kinase 0.0343 0.4894 0.4894
Echinococcus granulosus serine:threonine protein kinase SMG1 0.012 0.1016 0.1016
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.012 0.1016 0.1016
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0213 0.2636 0.2636
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0213 0.2636 0.2636
Trichomonas vaginalis PIKK family atypical protein kinase 0.0376 0.5475 0.5475
Trichomonas vaginalis PIKK family atypical protein kinase 0.0636 1 1
Echinococcus granulosus serine protein kinase ATM 0.012 0.1016 0.1016
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0636 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0213 0.2636 0.2636
Trichomonas vaginalis PIKK family atypical protein kinase 0.038 0.5541 0.5541
Trichomonas vaginalis PIKK family atypical protein kinase 0.0213 0.2636 0.2636
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0213 0.2636 0.2636
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.012 0.1016 0.1016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0213 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.0079 0.0301 0.0301
Loa Loa (eye worm) hypothetical protein 0.0134 0.1255 0.1255
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0636 1 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0264 0.3522 0.3522
Trichomonas vaginalis PIKK family atypical protein kinase 0.0079 0.0301 0.0301
Trichomonas vaginalis PIKK family atypical protein kinase 0.0213 0.2636 0.2636
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0213 0.2636 0.2636
Leishmania major phosphatidylinositol 3-kinase, putative 0.0213 0.2636 0.2636
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0636 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0213 0.2636 0.2636
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.1016 0.1016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0636 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0213 0.2636 0.2636
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.012 0.1016 0.1016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0506 0.7733 0.7733

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) 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) = 3.16227766 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) = 3.981071706 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) = 3.1623 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.9811 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 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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