Detailed information for compound 81152

Basic information

Technical information
  • TDR Targets ID: 81152
  • Name: (6aS)-8-(2-hydroxyethyl)-2-methoxy-3-phenylme thoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodia zepin-11-one
  • MW: 378.421 | Formula: C22H22N2O4
  • H donors: 1 H acceptors: 2 LogP: 1.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1=CN2[C@@H](C1)C=Nc1c(C2=O)cc(c(c1)OCc1ccccc1)OC
  • InChi: 1S/C22H22N2O4/c1-27-20-10-18-19(11-21(20)28-14-15-5-3-2-4-6-15)23-12-17-9-16(7-8-25)13-24(17)22(18)26/h2-6,10-13,17,25H,7-9,14H2,1H3/t17-/m0/s1
  • InChiKey: VETTVCNQYMHBGV-KRWDZBQOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (6aS)-3-benzyloxy-8-(2-hydroxyethyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
  • (6aS)-3-benzoxy-8-(2-hydroxyethyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

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
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0414 1
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0414 1
Loa Loa (eye worm) hypothetical protein 0.0265 0.9707 0.981
Brugia malayi hypothetical protein 0.0028 0.0414 0.0414
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0414 1
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.4558 0.4606
Echinococcus granulosus jun protein 0.0272 1 1
Echinococcus multilocularis geminin 0.019 0.6761 0.6761
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0414 1
Brugia malayi hypothetical protein 0.004 0.0888 0.0888
Schistosoma mansoni hypothetical protein 0.019 0.6761 0.8455
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0414 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0888 0.111
Schistosoma mansoni hypothetical protein 0.0221 0.7996 1
Brugia malayi hypothetical protein 0.0018 0.0021 0.0021
Brugia malayi Pax transcription factor protein 2 0.0269 0.9895 0.9895
Loa Loa (eye worm) hypothetical protein 0.0028 0.0414 0.0418
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.4558 0.4606
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0888 0.0888
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0272 1 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0269 0.9895 1
Entamoeba histolytica hypothetical protein 0.004 0.0888 0.5
Leishmania major hypothetical protein, conserved 0.0028 0.0414 1
Schistosoma mansoni jun-related protein 0.0221 0.7996 1
Entamoeba histolytica hypothetical protein 0.004 0.0888 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0272 1 1
Brugia malayi MH2 domain containing protein 0.0134 0.4558 0.4558
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0 0.5
Brugia malayi hypothetical protein 0.0214 0.7703 0.7703
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0888 0.0888
Echinococcus granulosus geminin 0.019 0.6761 0.6761
Onchocerca volvulus 0.0269 0.9895 1
Echinococcus multilocularis jun protein 0.0272 1 1
Schistosoma mansoni hypothetical protein 0.004 0.0888 0.111
Entamoeba histolytica hypothetical protein 0.004 0.0888 0.5
Entamoeba histolytica hypothetical protein 0.004 0.0888 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0414 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0414 1
Schistosoma mansoni hypothetical protein 0.019 0.6761 0.8455

Activities

Activity type Activity value Assay description Source Reference
Cytotoxicity (functional) = 0.037 uM In vitro cytotoxicity of compound was determined against CH1 (cisplatin resistant) cell lines at 37 degree C after 96 hr ChEMBL. 10969983
Cytotoxicity (functional) = 0.037 uM In vitro cytotoxicity of compound was determined against CH1 (cisplatin resistant) cell lines at 37 degree C after 96 hr ChEMBL. 10969983
Cytotoxicity (functional) = 0.07 uM In vitro cytotoxicity of compound was determined against A2780 cell lines at 37 degree C after 96 hr ChEMBL. 10969983
Cytotoxicity (functional) = 0.07 uM In vitro cytotoxicity of compound was determined against A2780 cell lines at 37 degree C after 96 hr ChEMBL. 10969983
Cytotoxicity (functional) = 0.09 uM In vitro cytotoxicity of compound was determined against CH1 cell lines at 37 degree C after 96 hr ChEMBL. 10969983
Cytotoxicity (functional) = 0.09 uM In vitro cytotoxicity of compound was determined against CH1 cell lines at 37 degree C after 96 hr ChEMBL. 10969983
Cytotoxicity (functional) = 0.105 uM In vitro cytotoxicity of compound was determined against SKOV-3 cell lines at 37 degree C after 96 hr ChEMBL. 10969983
Cytotoxicity (functional) = 0.105 uM In vitro cytotoxicity of compound was determined against A2780 cell lines (cisplatin resistant) at 37 degree C after 96 hr ChEMBL. 10969983
Cytotoxicity (functional) = 0.105 uM In vitro cytotoxicity of compound was determined against SKOV-3 cell lines at 37 degree C after 96 hr ChEMBL. 10969983
Cytotoxicity (functional) = 0.105 uM In vitro cytotoxicity of compound was determined against A2780 cell lines (cisplatin resistant) at 37 degree C after 96 hr ChEMBL. 10969983
Delta Tm (functional) = 3.98 degrees C Change in temperature (thermal denaturation) was determined from calf thymus DNA at 37 degree centigrade for 0 hours ChEMBL. 10969983
Delta Tm (functional) = 4.61 degrees C Change in temperature (thermal denaturation) was determined from calf thymus DNA at 37 degree centigrade for 4 hours ChEMBL. 10969983
Delta Tm (functional) = 5.6 degrees C Change in temperature (thermal denaturation) was determined from calf thymus DNA at 37 degree centigrade for 18 hours ChEMBL. 10969983
Resistance factor (functional) = 0.4 Resistance factor of compound was determined from cisplatin resistant CH1 cell lines to that of CH1 cell lines ChEMBL. 10969983
Resistance factor (functional) = 1.5 Resistance factor of compound was determined from cisplatin resistant A2780 cell lines to that of A2780 cell lines ChEMBL. 10969983

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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