TDR Targets

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

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

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

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

PubChem: 9951700

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 81152