TDR Targets

Basic information

Technical information

TDR Targets ID: 204832
Name: (6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) acetate
MW: 269.295 | Formula: C16H15NO3
H donors: 0 H acceptors: 1 LogP: 2.74 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCC1=C(OC(=O)C)c2cccn2c2c(O1)cccc2
InChi: 1S/C16H15NO3/c1-3-14-16(19-11(2)18)13-8-6-10-17(13)12-7-4-5-9-15(12)20-14/h4-10H,3H2,1-2H3
InChiKey: NZIUNBSSVZWWDB-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

acetic acid (6-ethyl-7-pyrrolo[2,1-d][1,5]benzoxazepinyl) ester
(6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) ethanoate
acetic acid (6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Peripheral-type benzodiazepine receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Mycobacterium ulcerans	tryptophan-rich sensory protein	Get druggable targets OG5_129542	All targets in OG5_129542
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129542	All targets in OG5_129542
Echinococcus granulosus	translocator protein	Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Schistosoma mansoni	peripheral-type benzodiazepine receptor	Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Onchocerca volvulus		Get druggable targets OG5_129542	All targets in OG5_129542
Brugia malayi	TspO/MBR family protein	Get druggable targets OG5_129542	All targets in OG5_129542
Echinococcus multilocularis	translocator protein	Get druggable targets OG5_129542	All targets in OG5_129542

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Peripheral-type benzodiazepine receptor	169 aa	156 aa	25.6 %
Echinococcus granulosus	vacuolar h atpase	Peripheral-type benzodiazepine receptor	169 aa	137 aa	25.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0322	0.0937	0.0937
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0322	0.0937	0.0937
Loa Loa (eye worm)	hypothetical protein	0.3331	1	1
Echinococcus granulosus	translocator protein	0.0322	0.0937	1
Mycobacterium ulcerans	tryptophan-rich sensory protein	0.0322	0.0937	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0013	0.0007	0.0007
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0013	0.0007	0.0072
Echinococcus granulosus	glycine receptor subunit beta	0.0013	0.0007	0.0072
Brugia malayi	Cation transporter family protein	0.0013	0.0007	0.0007
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0013	0.0007	0.0072
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0013	0.0007	0.0007
Echinococcus multilocularis	jumonji domain containing protein	0.0015	0.0013	0.0134
Onchocerca volvulus		0.0322	0.0937	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.3331	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.0007	0.0007
Echinococcus granulosus	jumonji domain containing protein	0.0015	0.0013	0.0134
Trichomonas vaginalis	chromobox protein, putative	0.0025	0.0044	1
Echinococcus multilocularis	chromobox protein 1	0.0025	0.0044	0.0475
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Echinococcus multilocularis	nAChR subunit	0.0013	0.0007	0.0072
Onchocerca volvulus		0.0013	0.0007	0.0072
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0013	0.0007	0.0072
Brugia malayi	jmjC domain containing protein	0.0013	0.0007	0.0007
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0035	0.0073	0.0777
Brugia malayi	jmjC domain containing protein	0.0035	0.0073	0.0073
Schistosoma mansoni	peripheral-type benzodiazepine receptor	0.0322	0.0937	1
Echinococcus granulosus	chromobox protein 1	0.0025	0.0044	0.0475
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0013	0.0007	0.0072
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0013	0.0007	0.0072
Echinococcus multilocularis	chromobox protein 1	0.0025	0.0044	0.0475
Onchocerca volvulus		0.0013	0.0007	0.0072
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Onchocerca volvulus		0.0322	0.0937	1
Schistosoma mansoni	nAChR subunit	0.0013	0.0007	0.0072
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Onchocerca volvulus		0.0013	0.0007	0.0072
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0035	0.0073	0.0777
Schistosoma mansoni	chromobox protein	0.0025	0.0044	0.0475
Onchocerca volvulus		0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0013	0.0007	0.0072
Schistosoma mansoni	chromobox protein	0.0025	0.0044	0.0475
Schistosoma mansoni	jumonji domain containing protein	0.0028	0.0051	0.0547
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0013	0.0007	0.0007
Echinococcus granulosus	glycine receptor subunit beta	0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0011	0.0011
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0013	0.0007	0.0072
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.3331	1	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0013	0.0007	0.0072
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0013	0.0007	0.0072
Echinococcus granulosus	chromobox protein 1	0.0025	0.0044	0.0475
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0013	0.0007	0.0072
Echinococcus multilocularis	glycine receptor subunit beta	0.0013	0.0007	0.0072
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Echinococcus granulosus	nAChR subunit	0.0013	0.0007	0.0072
Echinococcus granulosus	lysine specific demethylase 5A	0.0013	0.0007	0.0072
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0013	0.0007	0.0072
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0013	0.0007	0.0072
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0015	0.0014	0.0151
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0013	0.0007	0.0072
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Plasmodium falciparum	phd finger protein, putative	0.0011	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	heterochromatin protein 1	0.0025	0.0044	0.0044
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.0007	0.0007
Schistosoma mansoni	nAChR subunit	0.0013	0.0007	0.0072
Onchocerca volvulus		0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0322	0.0937	0.0937
Schistosoma mansoni	nAChR subunit	0.0013	0.0007	0.0072
Trichomonas vaginalis	chromobox protein, putative	0.0015	0.0014	0.0969
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0013	0.0007	0.0072
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0013	0.0007	0.0007
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0013	0.0007	0.0072
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0013	0.0007	0.0072
Brugia malayi	chromobox protein homolog 3	0.0014	0.0011	0.0011
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0013	0.0007	0.0072
Schistosoma mansoni	nAChR subunit	0.0013	0.0007	0.0072
Giardia lamblia	PHD finger protein 15	0.0011	0	0.5
Echinococcus multilocularis	glycine receptor subunit beta	0.0013	0.0007	0.0072
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.0007	0.0007
Onchocerca volvulus	Putative nachr subunit	0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0002	0.0002
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.0007	0.0007
Brugia malayi	TspO/MBR family protein	0.0322	0.0937	0.0937
Brugia malayi	hypothetical protein	0.013	0.0359	0.0359
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0013	0.0007	0.0007
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0013	0.0007	0.0072
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0013	0.0007	0.0007
Onchocerca volvulus		0.0013	0.0007	0.0072
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0013	0.0007	0.0072
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0023	0.0023
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0013	0.0007	0.0007
Brugia malayi	excitatory GABA receptor EXP-1A	0.0013	0.0007	0.0007
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0013	0.0007	0.0007
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0014	0.0011	0.0116
Schistosoma mansoni	nAChR subunit	0.0013	0.0007	0.0072
Onchocerca volvulus		0.0322	0.0937	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0013	0.0007	0.0007
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0013	0.0007	0.0072
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0322	0.0937	0.0937
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0013	0.0007	0.0007
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0013	0.0007	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Plasmodium vivax	hypothetical protein, conserved	0.0011	0	0.5
Brugia malayi	Heterochromatin protein 1	0.0025	0.0044	0.0044
Schistosoma mansoni	nAChR subunit	0.0013	0.0007	0.0072
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0013	0.0007	0.0007
Loa Loa (eye worm)	LGC-31 protein	0.0013	0.0007	0.0007
Brugia malayi	Cation transporter family protein	0.0013	0.0007	0.0007
Trichomonas vaginalis	chromobox protein, putative	0.0015	0.0014	0.0969
Toxoplasma gondii	PHD-finger domain-containing protein	0.0011	0	0.5
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0013	0.0007	0.0007
Toxoplasma gondii	PHD-finger domain-containing protein	0.0011	0	0.5
Loa Loa (eye worm)	ACC-1 protein	0.0013	0.0007	0.0007
Onchocerca volvulus		0.0011	0.0002	0.0017
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0013	0.0007	0.0072
Loa Loa (eye worm)	ACC-1 protein	0.0013	0.0007	0.0007
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0013	0.0007	0.0007
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0013	0.0007	0.0072
Onchocerca volvulus		0.0322	0.0937	1
Trichomonas vaginalis	chromobox protein, putative	0.0025	0.0044	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0022	0.0034	0.0034
Brugia malayi	Cation transporter family protein	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0013	0.0007	0.0007
Echinococcus multilocularis	translocator protein	0.0322	0.0937	1
Schistosoma mansoni	nAChR subunit	0.0013	0.0007	0.0072
Echinococcus multilocularis	lysine specific demethylase 5A	0.0013	0.0007	0.0072

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 5000 nM	Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate	ChEMBL.	8784441
IC50 (binding)	> 5000 nM	Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate	ChEMBL.	8784441

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: 10730674

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.

Detailed information for compound 204832