Detailed information for compound 1452096

Basic information

Technical information
  • TDR Targets ID: 1452096
  • Name: methyl 9-acetyloxy-8,10-dichloro-3-methoxy-1, 7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2 -carboxylate
  • MW: 455.242 | Formula: C20H16Cl2O8
  • H donors: 0 H acceptors: 3 LogP: 4.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(OC(=O)C)c(c(c1C(=O)O2)C)Cl
  • InChi: 1S/C20H16Cl2O8/c1-7-13-17(15(22)18(14(7)21)28-9(3)23)30-16-8(2)12(19(24)27-5)10(26-4)6-11(16)29-20(13)25/h6H,1-5H3
  • InChiKey: RDBVNNMYIBVCEP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 9-acetoxy-8,10-dichloro-3-methoxy-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylate
  • 9-acetoxy-8,10-dichloro-3-methoxy-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepinecarboxylic acid methyl ester
  • 9-acetoxy-8,10-dichloro-6-keto-3-methoxy-1,7-dimethyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid methyl ester
  • methyl 9-acetyloxy-8,10-dichloro-3-methoxy-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylate
  • KBioSS_000586
  • Spectrum4_001627
  • KBio1_001637
  • NCGC00095594-01
  • KBio3_002231
  • DivK1c_006693
  • SDCCGMLS-0066863.P001
  • SpecPlus_000597
  • SPECTRUM300222
  • SPBio_001145
  • Spectrum2_001163
  • BSPBio_003011
  • Spectrum_000126
  • KBio2_000586
  • KBioGR_002033
  • KBio2_003154
  • Spectrum3_001316
  • KBio2_005722
  • Spectrum5_000413

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
Brugia malayi Cytochrome P450 family 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
Trypanosoma brucei gambiense cytochrome P450, putative 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
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
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
Loa Loa (eye worm) CYP4Cod1 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
Loa Loa (eye worm) cytochrome P450 family 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
Candida albicans cytochrome P450 56 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 mexicana cytochrome p450-like protein 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
Candida albicans cytochrome P450 556 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 cruzi cytochrome P450, putative 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
Trypanosoma congolense cytochrome P450, putative 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
Brugia malayi hypothetical protein 0.0018 0.0208 0.0757
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0034 0.1045 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0034 0.1045 0.5
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0034 0.1045 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.069 0.6343
Loa Loa (eye worm) beta-lactamase 0.0033 0.1 0.3638
Brugia malayi beta-lactamase family protein 0.0033 0.1 0.3638
Trypanosoma cruzi hypothetical protein, conserved 0.0033 0.1 0.9534
Brugia malayi RNA binding protein 0.0068 0.2749 1
Brugia malayi beta-lactamase family protein 0.0033 0.1 0.3638
Brugia malayi Intermediate filament tail domain containing protein 0.0025 0.0581 0.2113
Mycobacterium leprae Probable lipase LipE 0.0033 0.1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2749 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0034 0.1045 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2749 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0034 0.1045 0.2142
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.2749 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0581 0.2113
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1045 1
Leishmania major hypothetical protein, conserved 0.0033 0.1 0.9534
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0034 0.1045 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0034 0.1045 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2749 1
Brugia malayi TAR-binding protein 0.0068 0.2749 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0025 0.0581 0.2113
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.069 0.6343
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.069 0.6343
Trypanosoma brucei hypothetical protein, conserved 0.0033 0.1 0.9534
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.069 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0033 0.1 0.1933
Mycobacterium ulcerans beta-lactamase 0.0033 0.1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1045 0.3802
Loa Loa (eye worm) RNA binding protein 0.0068 0.2749 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.1 0.3638
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0075 0.0272
Echinococcus granulosus ubiquitin specific protease 41 0.0034 0.1045 0.2142
Mycobacterium ulcerans lipase LipD 0.0033 0.1 1
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0034 0.1045 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0075 0.0272
Brugia malayi Cytochrome P450 family protein 0.0015 0.0075 0.0272
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0033 0.1 0.1933
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0033 0.1 0.3638
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0033 0.1 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0034 0.1045 0.2142
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0075 0.0272
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0034 0.1045 1
Echinococcus granulosus tar DNA binding protein 0.0068 0.2749 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.1 0.3638
Loa Loa (eye worm) hypothetical protein 0.0033 0.1 0.3638
Onchocerca volvulus 0.0033 0.1 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0034 0.1045 0.2142
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2749 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.069 0.2511
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0033 0.1 0.1933
Toxoplasma gondii ABC1 family protein 0.0033 0.1 1
Brugia malayi beta-lactamase 0.0033 0.1 0.3638
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0034 0.1045 0.2142
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.2749 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0033 0.1 0.1933
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2749 1
Mycobacterium ulcerans esterase/lipase LipP 0.0033 0.1 1
Loa Loa (eye worm) TAR-binding protein 0.0068 0.2749 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0034 0.1045 0.3802
Leishmania major hypothetical protein, conserved 0.0027 0.069 0.6343
Loa Loa (eye worm) hypothetical protein 0.0033 0.1 0.3638
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0033 0.1 0.3638
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.069 0.5
Brugia malayi hypothetical protein 0.0027 0.069 0.2511
Brugia malayi Cytochrome P450 family protein 0.0015 0.0075 0.0272
Brugia malayi intermediate filament protein 0.0025 0.0581 0.2113
Mycobacterium leprae conserved hypothetical protein 0.0033 0.1 0.5
Mycobacterium ulcerans hypothetical protein 0.0033 0.1 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0034 0.1045 0.2142
Trypanosoma cruzi hypothetical protein, conserved 0.0033 0.1 0.9534
Echinococcus multilocularis tar DNA binding protein 0.0068 0.2749 1
Onchocerca volvulus 0.0033 0.1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0558 0.203
Onchocerca volvulus 0.0033 0.1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.1 0.3638
Plasmodium vivax hypothetical protein, conserved 0.0033 0.1 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0034 0.1045 0.2142
Loa Loa (eye worm) intermediate filament protein 0.0025 0.0581 0.2113
Loa Loa (eye worm) hypothetical protein 0.0033 0.1 0.3638
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0034 0.1045 0.2142

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 34.60163913 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 54.61732225 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Potency (ADMET) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 15.8489 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) 22.3872 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] 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

1 literature reference was collected for this gene.

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