TDR Targets

Basic information

Technical information

TDR Targets ID: 53457
Name: 2-[4-(8-methylthieno[3,4-b][1,5]benzoxazepin- 4-yl)piperazin-1-yl]ethanol
MW: 343.443 | Formula: C18H21N3O2S
H donors: 1 H acceptors: 1 LogP: 1.8 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OCCN1CCN(CC1)C1=Nc2ccc(cc2Oc2c1csc2)C
InChi: 1S/C18H21N3O2S/c1-13-2-3-15-16(10-13)23-17-12-24-11-14(17)18(19-15)21-6-4-20(5-7-21)8-9-22/h2-3,10-12,22H,4-9H2,1H3
InChiKey: UDVUUKFQWMNJGL-UHFFFAOYSA-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

2-[4-(8-methyl-4-thieno[3,4-b][1,5]benzoxazepinyl)-1-piperazinyl]ethanol
2-[4-(8-methylthieno[3,4-b][1,5]benzoxazepin-4-yl)piperazino]ethanol

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
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0096	0.0198	0.0117
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0699	1
Brugia malayi	FAT domain containing protein	0.0072	0.0082	0.0075
Toxoplasma gondii	peptidase family M13 protein	0.0103	0.023	0.0708
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0639	0.9101
Loa Loa (eye worm)	hypothetical protein	0.0103	0.023	0.0675
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0181	0.0604	0.8567
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0096	0.0198	0.051
Echinococcus multilocularis	endothelin converting enzyme 1	0.0103	0.023	0.0149
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0079	0.0116	0.0871
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0639	0.9101
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0101	0.0238
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0096	0.0198	0.2836
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0191	0.0652	0.9317
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0699	1
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0112	0.0272	0.0191
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0101	0.022	0.0139
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0639	0.9101
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0094	0.0187	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0249	0.0743
Entamoeba histolytica	protein kinase rad3, putative	0.0096	0.0198	0.2164
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0201	0.0699	0.053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0116	0.0294	0.3938
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0103	0.023	0.0582
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0591	0.8386
Schistosoma mansoni	hypothetical protein	0.0072	0.0082	0.0277
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0591	0.8386
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0096	0.0198	0.0475
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0169	0.0543	0.156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0116	0.0294	0.3938
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0676	0.2972	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0169	0.0543	0.7771
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0119	0.0306	0.4119
Giardia lamblia	GTOR	0.0201	0.0699	1
Schistosoma mansoni	hypothetical protein	0.0089	0.0162	0.1296
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0117	0.0297	0.4252
Echinococcus multilocularis	expressed conserved protein	0.0089	0.0162	0.0081
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0201	0.0699	0.0623
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0591	0.8386
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0189	0.0639	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0169	0.0543	0.7668
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0169	0.0543	0.6118
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0139	0.04	0.5523
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2145	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0096	0.0198	0.2505
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0096	0.0198	0.0117
Trypanosoma cruzi	hypothetical protein, conserved	0.0748	0.3316	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.011	0.0267
Brugia malayi	SH2 domain containing protein	0.0388	0.1594	0.5268
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0139	0.04	0.1168
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0096	0.0198	0.051
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0169	0.0543	0.0465
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0169	0.0543	0.7668
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0096	0.0198	0.2505
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0139	0.04	0.5523
Echinococcus granulosus	endothelin converting enzyme 1	0.0103	0.023	0.0149
Trypanosoma cruzi	target of rapamycin kinase 3	0.0191	0.0652	0.1889
Brugia malayi	Peptidase family M13 containing protein	0.0103	0.023	0.0582
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0169	0.0543	0.7668
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0068	0.006	0.0435
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0639	0.9101
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0068	0.006	0.0859
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0105	0.024	0.3129
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0083	0.0136	0.184
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0201	0.0699	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0639	0.9101
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0169	0.0543	0.156
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0116	0.0294	0.3938
Mycobacterium ulcerans	zinc metalloprotease	0.0103	0.023	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0639	0.9101
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0201	0.0699	0.0623
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0076	0.0101	0.0238
Echinococcus granulosus	expressed conserved protein	0.0089	0.0162	0.0081
Brugia malayi	Angiotensin-converting enzyme family protein	0.0676	0.2972	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0139	0.04	0.532
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0129	0.0354	0.4837
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0096	0.0198	0.2164
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0096	0.0198	0.175
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0591	0.8383
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0101	0.0238
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0201	0.0699	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0201	0.0699	0.2196
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0082	0.0173
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0101	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0388	0.1594	0.5315
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0169	0.0543	0.7771
Loa Loa (eye worm)	hypothetical protein	0.0078	0.011	0.0267
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0103	0.023	0.2145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0189	0.0639	0.9101
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0201	0.0699	0.053
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0233	0.085	0.0775
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0181	0.0604	0.8567
Entamoeba histolytica	hypothetical protein	0.0117	0.0296	0.3687
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0112	0.0272	0.0191
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0169	0.0543	0.7668
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0169	0.0543	0.7668
Loa Loa (eye worm)	hypothetical protein	0.0101	0.022	0.0643
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0101	0.0238
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0068	0.006	0.0089
Trichomonas vaginalis	conserved hypothetical protein	0.0107	0.0249	0.3268
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0191	0.0651	0.9282
Echinococcus multilocularis	serine protein kinase ATM	0.0096	0.0198	0.0117
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0096	0.0198	0.0475
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0101	0.022	0.055
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0117	0.0296	0.3687
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0169	0.0543	0.0465
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0201	0.0699	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.011	0.0267
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0103	0.023	0.5
Leishmania major	hypothetical protein, conserved	0.0783	0.3483	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0068	0.006	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0078	0.011	0.0267
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0139	0.04	0.1124
Loa Loa (eye worm)	phosphatidylinositol 3	0.0169	0.0543	0.1743
Loa Loa (eye worm)	hypothetical protein	0.0103	0.023	0.0675
Trichomonas vaginalis	conserved hypothetical protein	0.0072	0.0082	0.0763
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0591	0.8383
Echinococcus granulosus	serine protein kinase ATM	0.0096	0.0198	0.0117
Loa Loa (eye worm)	phosphatidylinositol 3	0.0211	0.0746	0.2431
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0201	0.0699	0.2035
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0169	0.0543	0.166
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0096	0.0198	0.2505
Loa Loa (eye worm)	hypothetical protein	0.0103	0.023	0.0675
Trichomonas vaginalis	PIKK family atypical protein kinase	0.013	0.0357	0.4882
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0101	0.022	0.0139
Loa Loa (eye worm)	phosphatidylinositol 3	0.0201	0.0699	0.2273
Loa Loa (eye worm)	hypothetical protein	0.0078	0.011	0.0267
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0105	0.024	0.3129
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0201	0.0699	0.2035
Loa Loa (eye worm)	hypothetical protein	0.0078	0.011	0.0267
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0591	0.8386
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0068	0.006	0.0435
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0076	0.0101	0.0238
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0191	0.0651	0.9282
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0191	0.0652	0.0368
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0191	0.0651	0.9282
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0179	0.0591	0.8383
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0191	0.0651	0.9282
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0191	0.0651	0.9282
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0107	0.0249	0.1157
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0201	0.0699	0.8091
Mycobacterium leprae	probable zinc metalloprotease	0.0103	0.023	0.5
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0201	0.0699	1
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0233	0.085	0.0775
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0201	0.0699	1
Entamoeba histolytica	hypothetical protein	0.0096	0.0198	0.2164
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0096	0.0198	0.175
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0198	0.0569
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0139	0.04	0.1124
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0139	0.04	0.5523
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0233	0.085	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0104	0.0233	0.2701

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	mg kg-1	Compound was tested for the neuroleptic activity as measured by it''s antagonism of d-amphetamine induced lethality in grouped mice(GAL) when administered perorally; Inactive at 20 mg/kg	ChEMBL.	6110781
ED50 (functional)	NT 0 mg kg-1	Compound was tested for the neuroleptic activity as measured by it''s antagonism of d-amphetamine induced lethality in grouped mice(GAL) when administered perorally; Inactive at 20 mg/kg	ChEMBL.	6110781
MDD50 (functional)	= 37 mg kg-1	Reduction in motor activity in rats following p.o. administration.	ChEMBL.	6110781
MED (functional)	mg kg-1	Inhibition of tetrabenazine induced depression in mice was following p.o. administration; Inactive.	ChEMBL.	6110781
MED (functional)	NA 0 mg kg-1	Inhibition of tetrabenazine induced depression in mice was following p.o. administration; Inactive.	ChEMBL.	6110781

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

ChEMBL: CHEMBL284049
PubChem: 12703408

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 53457