Detailed information for compound 1290507

Basic information

Technical information
  • TDR Targets ID: 1290507
  • Name: (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trim ethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]hen icos-4-ene-2,10,13,17-tetrone
  • MW: 424.488 | Formula: C21H32N2O7
  • H donors: 1 H acceptors: 4 LogP: 1.35 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@@H]2N(C(=O)C/C=C\[C@H]1C)CCC2
  • InChi: 1S/C21H32N2O7/c1-13-7-5-9-18(24)23-10-6-8-16(23)21(27)29-11-14(2)19(25)22-15(3)20(26)30-12-17(13)28-4/h5,7,13-17H,6,8-12H2,1-4H3,(H,22,25)/b7-5-/t13-,14+,15+,16-,17+/m1/s1
  • InChiKey: NIQTWPJYNIPLGQ-XHNLUEPASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4Z,6R,7R,11S,14S,18R)-7-methoxy-6,11,14-trimethyl-9,16-dioxa-1,12-diazabicyclo[16.3.0]henicos-4-ene-2,10,13,17-diquinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 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
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Inositol-1 0.0039 0.1381 0.1578
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0125 0.0176
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0125 0.0142
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0125 0.0176
Schistosoma mansoni nuclear hormone receptor 0.001 0.0125 0.0176
Loa Loa (eye worm) hypothetical protein 0.001 0.0125 0.0142
Loa Loa (eye worm) inositol-1 0.0039 0.1381 0.1578
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0125 0.0176
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.1381 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0125 0.0142
Echinococcus multilocularis geminin 0.0168 0.7064 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0125 0.0176
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0125 0.0142
Loa Loa (eye worm) hypothetical protein 0.004 0.1458 0.1667
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0125 0.0176
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0427 0.0605
Schistosoma mansoni inositol monophosphatase 0.0039 0.1381 0.1954
Brugia malayi Bromodomain containing protein 0.0075 0.2951 0.3373
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0125 0.0142
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0125 0.0142
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.1381 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0984 0.1394
Loa Loa (eye worm) hypothetical protein 0.0042 0.1542 0.1762
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0125 0.0142
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0666 0.0943
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1785 0.2527
Brugia malayi nuclear receptor NHR-88 0.001 0.0125 0.0142
Loa Loa (eye worm) hypothetical protein 0.001 0.0125 0.0142
Plasmodium vivax SET domain protein, putative 0.003 0.0984 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0125 0.0142
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0125 0.0142
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1381 0.1381
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1785 0.2041
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0125 0.0176
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.2284 0.3234
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1381 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0125 0.0142
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0125 0.0176
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0984 0.1394
Schistosoma mansoni hypothetical protein 0.0021 0.0583 0.0825
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.1203 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.1352 0.1546
Echinococcus multilocularis zinc finger protein 0.0019 0.0537 0.076
Schistosoma mansoni zinc finger protein 0.0015 0.0351 0.0496
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0427 0.0605
Schistosoma mansoni hypothetical protein 0.0168 0.7064 1
Loa Loa (eye worm) hypothetical protein 0.007 0.2764 0.316
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0427 0.0605
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.1381 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0125 0.0176
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.1727 0.2445
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1381 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0427 0.0605
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.1203 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0125 0.0176
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0125 0.0142
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1785 0.2527
Loa Loa (eye worm) hypothetical protein 0.001 0.0125 0.0142
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0125 0.0142
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1249 0.1768
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1381 1
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0125 0.0176
Brugia malayi ecdysteroid receptor 0.001 0.0125 0.0142
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0583 0.0666
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0125 0.0176
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.1381 0.1954
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0125 0.0176
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0125 0.0176
Loa Loa (eye worm) hypothetical protein 0.0047 0.1727 0.1974
Brugia malayi nuclear hormone receptor 0.001 0.0125 0.0142
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0666 0.0943
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0125 0.0142
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0984 0.1394
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.1381 0.1954
Loa Loa (eye worm) hypothetical protein 0.001 0.0125 0.0142
Schistosoma mansoni bromodomain containing protein 0.0063 0.244 0.3454
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1785 0.2527
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0125 0.0142
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0125 0.0176
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0666 0.0943
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0125 0.0142
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0125 0.0176
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0937 0.1326
Schistosoma mansoni thyroid hormone receptor 0.001 0.0125 0.0176
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1785 0.2527
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0125 0.0176
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0125 0.0176
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.8748 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0125 0.0142
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0125 0.0142
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0984 0.713
Echinococcus granulosus geminin 0.0168 0.7064 1
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0125 0.0176
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0125 0.0142
Brugia malayi steroid hormone receptor 0.001 0.0125 0.0142
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0125 0.0176
Brugia malayi PHD-finger family protein 0.0025 0.0769 0.0879
Brugia malayi Pre-SET motif family protein 0.0207 0.8748 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0125 0.0142
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0047 0.1727 0.2445
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0125 0.0142
Echinococcus granulosus histone lysine methyltransferase setb 0.0047 0.1727 0.2445
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0125 0.0142
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0125 0.0142
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0125 0.0176
Brugia malayi Pre-SET motif family protein 0.003 0.0984 0.1125
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1381 0.1381
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1785 0.2041
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0125 0.0142
Schistosoma mansoni inositol monophosphatase 0.0039 0.1381 0.1954
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.1727 0.2445
Echinococcus granulosus zinc finger protein 0.0019 0.0537 0.076
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0125 0.0176
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0125 0.0176
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.1381 0.1381
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0125 0.0176
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1249 0.1768
Schistosoma mansoni zinc finger protein 0.0019 0.0537 0.076
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.2284 0.3234
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1785 0.2527
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0454 0.0519
Loa Loa (eye worm) hypothetical protein 0.001 0.0125 0.0142
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1785 0.2527
Schistosoma mansoni hypothetical protein 0.0015 0.0351 0.0496
Brugia malayi Cytochrome P450 family protein 0.0027 0.0882 0.1008
Echinococcus granulosus FTZ F1 alpha 0.001 0.0125 0.0176
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0125 0.0142
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0125 0.0176
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0125 0.0142
Loa Loa (eye worm) hypothetical protein 0.001 0.0125 0.0142
Loa Loa (eye worm) hypothetical protein 0.001 0.0125 0.0142
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0882 0.1008
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1381 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0125 0.0176
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.1381 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.7064 1
Schistosoma mansoni coup transcription factor 0.001 0.0125 0.0176
Onchocerca volvulus 0.003 0.0984 0.0871
Loa Loa (eye worm) hypothetical protein 0.001 0.0125 0.0142
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1785 0.2527
Schistosoma mansoni thyroid hormone receptor 0.001 0.0125 0.0176
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0125 0.0176
Loa Loa (eye worm) hypothetical protein 0.0038 0.1355 0.1549

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-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) 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) 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
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 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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