Detailed information for compound 13537

Basic information

Technical information
  • TDR Targets ID: 13537
  • Name: 2-(5-ethyl-6-phenylbenzo[b][1]benzothiepin-9- yl)oxy-N,N-dimethylethanamine
  • MW: 401.564 | Formula: C26H27NOS
  • H donors: 0 H acceptors: 0 LogP: 6.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1=C(c2ccccc2)c2ccc(cc2Sc2c1cccc2)OCCN(C)C
  • InChi: 1S/C26H27NOS/c1-4-21-22-12-8-9-13-24(22)29-25-18-20(28-17-16-27(2)3)14-15-23(25)26(21)19-10-6-5-7-11-19/h5-15,18H,4,16-17H2,1-3H3
  • InChiKey: XIXFFCIPCNOXSS-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(5-ethyl-6-phenyl-benzo[b][1]benzothiepin-9-yl)oxy-N,N-dimethyl-ethanamine
  • 2-[(5-ethyl-6-phenyl-9-benzo[b][1]benzothiepinyl)oxy]-N,N-dimethylethanamine
  • 2-(5-ethyl-6-phenyl-benzo[b][1]benzothiepin-9-yl)oxyethyl-dimethyl-amine
  • 85850-77-7
  • 7-(2-(Dimethylamino)ethoxy)-11-ethyl-10-phenyldibenzo(b,f)thiepin
  • BRN 5623397
  • DIBENZO(b,f)THIEPIN, 7-(2-(DIMETHYLAMINO)ETHOXY)-11-ETHYL-10-PHENYL-
  • Ethylamine, N,N-dimethyl-2-((10-ethyl-11-phenyldibenzo(b,f)thiepin-3-yl)oxy)-

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
Loa Loa (eye worm) hypothetical protein 0.1694 0.236 0.2515
Loa Loa (eye worm) hypothetical protein 0.1694 0.236 0.2515
Brugia malayi Matrixin family protein 0.1253 0.1206 0.0726
Brugia malayi Matrixin family protein 0.1253 0.1206 0.0726
Loa Loa (eye worm) hypothetical protein 0.1655 0.2258 0.2357
Loa Loa (eye worm) hypothetical protein 0.1253 0.1206 0.0726
Loa Loa (eye worm) matrixin family protein 0.3541 0.719 1
Schistosoma mansoni hypothetical protein 0.1599 0.211 0.5571
Loa Loa (eye worm) hypothetical protein 0.1694 0.236 0.2515
Loa Loa (eye worm) hypothetical protein 0.1655 0.2258 0.2357
Loa Loa (eye worm) matrix metalloproteinase 0.1253 0.1206 0.0726
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.4615 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.113 0.0884 0.2335
Onchocerca volvulus 0.1253 0.1206 0.0752
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1942 0.3008 0.7942
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.224 0.3788 1
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.113 0.0884 0.2335
Loa Loa (eye worm) hypothetical protein 0.1694 0.236 0.2515
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.2502 0.4473 0.5789
Onchocerca volvulus Matrilysin homolog 0.1253 0.1206 0.0752
Schistosoma mansoni neprilysin-2 (M13 family) 0.113 0.0884 0.2335
Loa Loa (eye worm) hypothetical protein 0.1253 0.1206 0.0726
Loa Loa (eye worm) hypothetical protein 0.1655 0.2258 0.2357
Mycobacterium ulcerans zinc metalloprotease 0.224 0.3788 1
Loa Loa (eye worm) hypothetical protein 0.111 0.0831 0.0145
Toxoplasma gondii peptidase family M13 protein 0.224 0.3788 0.5
Loa Loa (eye worm) hypothetical protein 0.224 0.3788 0.4727
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.224 0.3788 0.4727
Brugia malayi Angiotensin-converting enzyme family protein 0.2502 0.4473 0.5789
Onchocerca volvulus Matrilysin homolog 0.3016 0.5818 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.2327 0.4016 0.6387
Brugia malayi Matrixin family protein 0.3541 0.719 1
Onchocerca volvulus 0.1599 0.211 0.2565
Schistosoma mansoni Nep2 peptidase (M13 family) 0.113 0.0884 0.2335
Loa Loa (eye worm) hypothetical protein 0.224 0.3788 0.4727
Brugia malayi Hemopexin family protein 0.1599 0.211 0.2127
Mycobacterium leprae probable zinc metalloprotease 0.224 0.3788 1
Loa Loa (eye worm) hypothetical protein 0.1694 0.236 0.2515
Loa Loa (eye worm) hypothetical protein 0.1694 0.236 0.2515
Loa Loa (eye worm) matrixin family protein 0.2327 0.4016 0.508
Loa Loa (eye worm) peptidase family M13 containing protein 0.1655 0.2258 0.2357
Brugia malayi Peptidase family M13 containing protein 0.224 0.3788 0.4727
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.224 0.3788 1
Loa Loa (eye worm) hypothetical protein 0.224 0.3788 0.4727
Loa Loa (eye worm) peptidase family M13 containing protein 0.1655 0.2258 0.2357
Brugia malayi Matrixin family protein 0.1253 0.1206 0.0726
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.113 0.0884 0.2335
Loa Loa (eye worm) hypothetical protein 0.1655 0.2258 0.2357
Brugia malayi Matrixin family protein 0.1253 0.1206 0.0726
Loa Loa (eye worm) hypothetical protein 0.1942 0.3008 0.3519

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = % Uterotrophic and anti-uterotropic activities in immature rats at 0.5 mg/kg dose as %agonist:%antagonist = 17:26 ChEMBL. 6876081
Activity (functional) = % Uterotrophic and anti-uterotropic activities in immature rats at 5 mg/kg dose as %agonist:%antagonist = 34:60 ChEMBL. 6876081
Activity (functional) = 0 % Uterotrophic and anti-uterotropic activities in immature rats at 0.5 mg/kg dose as %agonist:%antagonist = 17:26 ChEMBL. 6876081
Activity (functional) = 0 % Uterotrophic and anti-uterotropic activities in immature rats at 5 mg/kg dose as %agonist:%antagonist = 34:60 ChEMBL. 6876081
Dose (functional) ~ 1 mg kg-1 Dose prevented implantation in two out of 3 rats ChEMBL. 6876081
MFED (functional) = 5 mg kg-1 Minimum fully effective dose that prevented implantation of eggs in three out of three rats (MFED) (antifertility) ChEMBL. 6876081
RBA (binding) = 0.12 Relative binding affinity determined by displacement of [3H]-estradiol relative to unlabeled estradiol ChEMBL. 6876081
RBA (binding) = 0.12 Relative binding affinity determined by displacement of [3H]-estradiol relative to unlabeled estradiol ChEMBL. 6876081
Reduction in movement (functional) = 46 % Sedative activity measured after ip administration to female mice and checked for their horizontal movement at a dose of 10 mg/Kg ChEMBL. 6876081
Reduction in movement (functional) = 46 % Sedative activity measured after ip administration to female mice and checked for their horizontal movement at a dose of 10 mg/Kg ChEMBL. 6876081
Reduction in movement (functional) = 49 % Sedative activity measured after ip administration to female mice and checked for their horizontal movement at a dose of 1 mg/Kg ChEMBL. 6876081
Reduction in movement (functional) = 49 % Sedative activity measured after ip administration to female mice and checked for their horizontal movement at a dose of 1 mg/Kg ChEMBL. 6876081

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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