Detailed information for compound 1396058

Basic information

Technical information
  • TDR Targets ID: 1396058
  • Name: 4-methyl-N-[(3S,7Z,9R,10R,14R)-3,9,14-trimeth yl-2,5,13-trioxo-1,12-dioxa-4-azacyclopentade c-7-en-10-yl]benzenesulfonamide
  • MW: 466.548 | Formula: C22H30N2O7S
  • H donors: 2 H acceptors: 5 LogP: 2.47 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C/C=C\[C@@H](C)[C@H](COC(=O)[C@@H](COC(=O)[C@@H](N1)C)C)NS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C22H30N2O7S/c1-14-8-10-18(11-9-14)32(28,29)24-19-13-31-21(26)16(3)12-30-22(27)17(4)23-20(25)7-5-6-15(19)2/h5-6,8-11,15-17,19,24H,7,12-13H2,1-4H3,(H,23,25)/b6-5-/t15-,16-,17+,19+/m1/s1
  • InChiKey: NGMCECBPHRTPDZ-QBVVTYTRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-methyl-N-[(3S,7Z,9R,10R,14R)-2,5,13-triketo-3,9,14-trimethyl-1,12-dioxa-4-azacyclopentadec-7-en-10-yl]benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi cytochrome P450, putative 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
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_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative 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 cytochrome P450 56 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 donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Echinococcus multilocularis cathepsin L 0.0059 0.4054 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0059 0.4054 0.4054
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0059 0.4054 0.4054
Loa Loa (eye worm) hypothetical protein 0.0077 0.5946 0.5946
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0059 0.4054 0.4054
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0166 0.0166
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0166 0.0166
Trypanosoma cruzi cysteine peptidase, putative 0.0038 0.1791 0.1791
Entamoeba histolytica cysteine proteinase, putative 0.0059 0.4054 0.4054
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0038 0.1791 0.1791
Entamoeba histolytica cysteine proteinase 2 0.0059 0.4054 0.4054
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0166 0.0166
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Brugia malayi Papain family cysteine protease containing protein 0.0059 0.4054 0.4054
Echinococcus granulosus cathepsin L 0.0059 0.4054 0.4054
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0077 0.5946 0.5946
Loa Loa (eye worm) hypothetical protein 0.0038 0.1791 0.1791
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0166 0.5
Brugia malayi Cathepsin L-like precursor 0.0077 0.5946 0.5946
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0059 0.4054 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0059 0.4054 0.4054
Schistosoma mansoni cathepsin F (C01 family) 0.0077 0.5946 0.5946
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0166 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0059 0.4054 0.4054
Brugia malayi Cathepsin L-like precursor 0.0077 0.5946 0.5946
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.5946 0.5946
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Brugia malayi Papain family cysteine protease containing protein 0.0059 0.4054 0.4054
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0038 0.1791 0.1791
Trypanosoma cruzi cruzipain precursor, putative 0.0038 0.1791 0.1791
Schistosoma mansoni ap endonuclease 0.0023 0.0166 0.0166
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0059 0.4054 0.4054
Brugia malayi Cathepsin L-like cysteine proteinase 0.0077 0.5946 0.5946
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Schistosoma mansoni cathepsin s 0.0038 0.1791 0.1791
Plasmodium vivax unspecified product 0.0059 0.4054 0.4054
Trypanosoma cruzi cysteine peptidase, putative 0.0059 0.4054 0.4054
Loa Loa (eye worm) hypothetical protein 0.0077 0.5946 0.5946
Echinococcus granulosus cathepsin L cysteine protease 0.0059 0.4054 0.4054
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0166 0.0166
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0059 0.4054 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0059 0.4054 0.4054
Plasmodium vivax unspecified product 0.0038 0.1791 0.1791
Toxoplasma gondii exonuclease III APE 0.0023 0.0166 0.0166
Onchocerca volvulus 0.0077 0.5946 0.5946
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0166 0.0166
Plasmodium vivax vivapain-3 0.0059 0.4054 0.4054
Echinococcus granulosus cysteine protease 0.0059 0.4054 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0059 0.4054 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0077 0.5946 0.5946
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0166 0.0166
Entamoeba histolytica cysteine proteinase 1, putative 0.0059 0.4054 0.4054
Loa Loa (eye worm) hypothetical protein 0.0038 0.1791 0.1791
Trypanosoma cruzi cysteine proteinase, putative 0.0059 0.4054 0.4054
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0166 0.0166
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0166 0.5
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0166 0.0166
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0166 0.0166
Entamoeba histolytica cysteine proteinase, putative 0.0059 0.4054 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.5946 0.5946
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0166 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0166 0.0166
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0038 0.1791 0.1791
Brugia malayi cathepsin L-like precursor 0.0077 0.5946 0.5946
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Trypanosoma cruzi cysteine protease, putative 0.0059 0.4054 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0059 0.4054 0.4054
Schistosoma mansoni ap endonuclease 0.0023 0.0166 0.0166
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0166 0.0166
Trypanosoma cruzi cysteine proteinase, putative 0.0059 0.4054 0.4054
Echinococcus granulosus cathepsin l1 0.0077 0.5946 0.5946
Brugia malayi cathepsin F-like cysteine proteinase 0.0038 0.1791 0.1791
Brugia malayi Cathepsin L-like precursor 0.0038 0.1791 0.1791
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0166 0.0166
Plasmodium vivax vivapain-1 0.0059 0.4054 0.4054
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0166 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.5946 0.5946
Entamoeba histolytica cysteine protease, putative 0.0059 0.4054 0.4054

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-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) 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) = 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 (functional) 3.1623 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.