Detailed information for compound 200060

Basic information

Technical information
  • TDR Targets ID: 200060
  • Name: 11-[2-(quinolin-8-ylsulfonylamino)ethylsulfan yl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carb oxylic acid
  • MW: 506.593 | Formula: C26H22N2O5S2
  • H donors: 2 H acceptors: 5 LogP: 4.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccc3c1nccc3)c1ccccc1CO2
  • InChi: 1S/C26H22N2O5S2/c29-26(30)18-10-11-22-21(15-18)25(20-8-2-1-5-19(20)16-33-22)34-14-13-28-35(31,32)23-9-3-6-17-7-4-12-27-24(17)23/h1-12,15,25,28H,13-14,16H2,(H,29,30)
  • InChiKey: QZTLAGHTXBQEPH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 11-[2-(8-quinolylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
  • 11-[2-(8-quinolylsulfonylamino)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
  • 123226-84-6
  • 11-(2-((8-Quinolylsulfonyl)amino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin-2-carboxylic acid
  • Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-((2-((8-quinolinysulfonyl)amino)ethyl)thio)-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0041 0.0134 0.0134
Echinococcus multilocularis geminin 0.0257 0.1322 0.4464
Echinococcus multilocularis Protein lozenge 0.0038 0.0118 0.0397
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.004 0.013 0.0536
Brugia malayi jmjC domain containing protein 0.011 0.0513 0.3143
Brugia malayi Bromodomain containing protein 0.0033 0.0088 0.0404
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0784 0.4228 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0042 0.0141 0.0141
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.0289 0.1809
Brugia malayi PHD-finger family protein 0.0033 0.0093 0.0437
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0784 0.4228 1
Loa Loa (eye worm) hypothetical protein 0.0303 0.1576 1
Echinococcus granulosus peregrin 0.0035 0.0104 0.0427
Schistosoma mansoni jumonji/arid domain-containing protein 0.0042 0.0141 0.0141
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0554 0.2962 1
Schistosoma mansoni bromodomain containing protein 0.0054 0.0205 0.0205
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0165 0.0557
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0041 0.0134 0.0704
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0031 0.0077 0.0259
Echinococcus multilocularis PHD finger protein rhinoceros 0.0033 0.0093 0.0313
Schistosoma mansoni survival motor neuron protein 0.0041 0.0134 0.0134
Schistosoma mansoni jumonji domain containing protein 0.0087 0.0388 0.0388
Schistosoma mansoni microtubule-associated protein tau 0.0458 0.2433 0.2433
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0033 0.0091 0.0546
Giardia lamblia PHD finger protein 15 0.0033 0.0093 0.5
Schistosoma mansoni hypothetical protein 0.0023 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.006 0.024 0.1493
Loa Loa (eye worm) hypothetical protein 0.0023 0.0033 0.0178
Brugia malayi follicle stimulating hormone receptor 0.0204 0.1034 0.6507
Loa Loa (eye worm) hypothetical protein 0.0057 0.0225 0.1398
Echinococcus multilocularis peregrin 0.0035 0.0104 0.0351
Loa Loa (eye worm) hypothetical protein 0.0303 0.1576 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0099 0.0599
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.011 0.0513 0.2107
Echinococcus granulosus survival motor neuron protein 1 0.0201 0.1016 0.4176
Schistosoma mansoni hypothetical protein 0.0018 0.0005 0.0005
Brugia malayi hypothetical protein 0.0201 0.1016 0.6389
Loa Loa (eye worm) PHD-finger family protein 0.0033 0.0093 0.0559
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0019 0.0014 0.0014
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0051 0.0188 0.0773
Loa Loa (eye worm) jmjC domain-containing protein 0.0042 0.0141 0.0863
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0093 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0458 0.2433 0.8215
Brugia malayi Calcitonin receptor-like protein seb-1 0.0033 0.0091 0.0423
Brugia malayi Bromodomain containing protein 0.0035 0.0104 0.0509
Echinococcus granulosus geminin 0.0257 0.1322 0.5434
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.011 0.0513 0.1731
Echinococcus multilocularis survival motor neuron protein 1 0.0201 0.1016 0.3431
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0784 0.4228 0.5
Brugia malayi hypothetical protein 0.0303 0.1576 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0204 0.1034 0.6551
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0093 0.0381
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.004 0.013 0.044
Schistosoma mansoni hypothetical protein 0.0257 0.1322 0.1322
Toxoplasma gondii aldehyde dehydrogenase 0.004 0.013 0.0091
Echinococcus granulosus lysine specific demethylase 5A 0.0042 0.0141 0.0578
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0333 0.1743 0.1743
Schistosoma mansoni aldehyde dehydrogenase 0.004 0.013 0.013
Loa Loa (eye worm) hypothetical protein 0.0033 0.0093 0.0559
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.0132 0.0444
Onchocerca volvulus 0.0303 0.1576 1
Brugia malayi Bromodomain containing protein 0.0064 0.026 0.1513
Plasmodium falciparum phd finger protein, putative 0.0033 0.0093 0.5
Onchocerca volvulus 0.0041 0.0134 0.0279
Loa Loa (eye worm) hypothetical protein 0.0033 0.0091 0.0546
Schistosoma mansoni aldehyde dehydrogenase 0.004 0.013 0.013
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0051 0.0188 0.0635
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0165 0.0678
Toxoplasma gondii pantoate-beta-alanine ligase 0.0784 0.4228 1
Echinococcus granulosus microtubule associated protein 2 0.0458 0.2433 1
Schistosoma mansoni lozenge 0.0038 0.0118 0.0118
Schistosoma mansoni hypothetical protein 0.0033 0.0093 0.0093
Echinococcus granulosus fetal alzheimer antigen falz 0.0019 0.0014 0.0057
Brugia malayi jmjC domain containing protein 0.0042 0.0141 0.0745
Loa Loa (eye worm) hypothetical protein 0.0033 0.0088 0.0529
Loa Loa (eye worm) runx1 0.0038 0.0118 0.0716
Loa Loa (eye worm) hypothetical protein 0.0201 0.1016 0.6435
Brugia malayi latrophilin 2 splice variant baaae 0.0023 0.0033 0.0051
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.004 0.013 0.5
Schistosoma mansoni hypothetical protein 0.0257 0.1322 0.1322
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0033 0.0093 0.0093
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0019 0.0014 0.0047
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0033 0.0091 0.0423
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0031 0.0077 0.0315
Loa Loa (eye worm) hypothetical protein 0.0036 0.0108 0.0656

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 nM Inhibitory effect against thromboxane A2 synthase from bovine platelets; ND=no data ChEMBL. 1388207
Inhibition (binding) = 44 % Binding affinity for thromboxane A2 receptor by measuring its ability to displace [3H]-U-46,619 from guinea pig platelets at 0.1 uM ChEMBL. 1388207
Inhibition (binding) = 44 % Inhibitory effect against binding thromboxane A2 receptor on guinea pig platelets using [3H]-U-46,619 as radioligand at 0.1 microM concentration ChEMBL. 1388207
Inhibition (binding) = 44 % Binding affinity for thromboxane A2 receptor by measuring its ability to displace [3H]-U-46,619 from guinea pig platelets at 0.1 uM ChEMBL. 1388207
Inhibition (binding) = 44 % Inhibitory effect against binding thromboxane A2 receptor on guinea pig platelets using [3H]-U-46,619 as radioligand at 0.1 microM concentration ChEMBL. 1388207
Inhibition (binding) = 63 % Inhibitory activity against thromboxane A2 synthase obtained from bovine platelet microsomes at 10 microM ChEMBL. 1388207
Inhibition (binding) = 63 % Inhibitory effect against thromboxane A2 synthase from bovine platelets at 10 microM concentration ChEMBL. 1388207
Inhibition (binding) = 63 % Inhibitory activity against thromboxane A2 synthase obtained from bovine platelet microsomes at 10 microM ChEMBL. 1388207
Inhibition (binding) = 63 % Inhibitory effect against thromboxane A2 synthase from bovine platelets at 10 microM concentration ChEMBL. 1388207
Inhibition (binding) = 90 % Binding affinity for thromboxane A2 receptor by measuring ability to displace [3H]-U-46,619 from guinea pig platelets at 1 uM ChEMBL. 1388207
Inhibition (binding) = 90 % Inhibitory effect against binding thromboxane A2 receptor on guinea pig platelets using [3H]-U-46,619 as radioligand at 1 microM concentration ChEMBL. 1388207
Inhibition (binding) = 90 % Binding affinity for thromboxane A2 receptor by measuring ability to displace [3H]-U-46,619 from guinea pig platelets at 1 uM ChEMBL. 1388207
Inhibition (binding) = 90 % Inhibitory effect against binding thromboxane A2 receptor on guinea pig platelets using [3H]-U-46,619 as radioligand at 1 microM concentration ChEMBL. 1388207
Ki (binding) 0 nM Inhibitory effect against thromboxane A2 receptor binding to guinea pig platelets using [3H]-U-46,619; ND=no data ChEMBL. 1388207

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.

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