TDR Targets

Basic information

Technical information

TDR Targets ID: 150901
Name: N-benzyl-4-(5,6-dihydrobenzo[b][1]benzazepin- 11-yl)-N-methylbutan-1-amine
MW: 370.53 | Formula: C26H30N2
H donors: 0 H acceptors: 0 LogP: 6.14 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN(Cc1ccccc1)CCCCN1c2ccccc2CCc2c1cccc2
InChi: 1S/C26H30N2/c1-27(21-22-11-3-2-4-12-22)19-9-10-20-28-25-15-7-5-13-23(25)17-18-24-14-6-8-16-26(24)28/h2-8,11-16H,9-10,17-21H2,1H3
InChiKey: CHLLDENMCUPFLH-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

N-benzyl-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-butan-1-amine
N-benzyl-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-1-butanamine
4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(phenylmethyl)butan-1-amine
benzyl-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]-methyl-amine

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
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0066	0.0089	0.0089
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0066	0.0089	0.0288
Brugia malayi	protein kinase C II.	0.0074	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0071	0.011	0.011
Schistosoma mansoni	serine/threonine protein kinase	0.0066	0.0089	0.0288
Echinococcus granulosus	serine/threonine protein kinase	0.0067	0.0093	0.0299
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0065	0.0084	0.0272
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0086	0.0172	0.0554
Schistosoma mansoni	serine/threonine protein kinase	0.0086	0.0172	0.0554
Entamoeba histolytica	protein kinase, putative	0.0129	0.0347	0.104
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Trichomonas vaginalis	serine/threonine-protein kinase ypk, putative	0.0049	0.0021	0.0592
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Brugia malayi	p70 ribosomal S6 kinase beta	0.0127	0.0339	0.0339
Trichomonas vaginalis	AGC family protein kinase	0.0129	0.0347	1
Onchocerca volvulus		0.0069	0.0101	0.0103
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Echinococcus granulosus	protein kinase C gamma type	0.0066	0.0089	0.0288
Trichomonas vaginalis	AGC family protein kinase	0.0129	0.0347	1
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Echinococcus multilocularis	nervana 2	0.0061	0.0067	0.0216
Brugia malayi	Protein kinase domain containing protein	0.0111	0.0275	0.0275
Mycobacterium ulcerans	hypothetical protein	0.0082	0.0155	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Echinococcus multilocularis	protein kinase c iota type	0.0074	0.0121	0.0389
Echinococcus granulosus	Glutaredoxin protein 5	0.0061	0.0067	0.0216
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Loa Loa (eye worm)	hypothetical protein	0.0061	0.007	0.007
Brugia malayi	Protein kinase domain containing protein	0.0129	0.0347	0.0347
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Echinococcus multilocularis	Glutaredoxin protein 5	0.0061	0.0067	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0089	0.0089
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0066	0.0089	0.0288
Schistosoma mansoni	serine/threonine-protein kinase	0.0067	0.0093	0.0299
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0061	0.0067	0.0216
Schistosoma mansoni	serine/threonine protein kinase	0.0066	0.0089	0.0288
Trichomonas vaginalis	AGC family protein kinase	0.0129	0.0347	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0066	0.0089	0.0089
Toxoplasma gondii	AGC kinase	0.0127	0.0339	1
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.0121	0.0389
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0073	0.0119	0.0119
Onchocerca volvulus		0.08	0.3102	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0066	0.0089	0.0288
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0065	0.0084	0.4904
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0107	0.0257	0.7414
Trichomonas vaginalis	serine/threonine-protein kinase, putative	0.0049	0.0021	0.0592
Brugia malayi	Protein kinase domain containing protein	0.0066	0.0089	0.0089
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0066	0.0089	0.0089
Echinococcus multilocularis	serine threonine protein kinase	0.0066	0.0089	0.0288
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0074	0.0121	0.0121
Echinococcus multilocularis	protein kinase c epsilon type	0.0074	0.0121	0.0389
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Echinococcus multilocularis	nervana 2	0.0061	0.0067	0.0216
Trichomonas vaginalis	AGC family protein kinase	0.0066	0.0089	0.2575
Loa Loa (eye worm)	hypothetical protein	0.0061	0.007	0.007
Echinococcus multilocularis	rac serine:threonine kinase	0.0067	0.0093	0.0299
Trichomonas vaginalis	AGC family protein kinase	0.0129	0.0347	1
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.0121	0.0389
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Schistosoma mansoni	protein kinase C mu	0.0073	0.0119	0.0382
Entamoeba histolytica	protein kinase, putative	0.0129	0.0347	0.104
Giardia lamblia	Kinase, AGC PKA	0.0065	0.0084	1
Echinococcus granulosus	rho-associated protein kinase 1	0.08	0.3102	1
Entamoeba histolytica	protein kinase 2, putative	0.0065	0.0084	0.0233
Trichomonas vaginalis	AGC family protein kinase	0.0129	0.0347	1
Trichomonas vaginalis	3-phosphoinositide dependent protein kinase-1, putative	0.0052	0.0029	0.0837
Leishmania major	protein kinase A catalytic subunit isoform 2	0.0044	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Onchocerca volvulus		0.0071	0.011	0.0131
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Onchocerca volvulus		0.0796	0.3085	0.9942
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Trypanosoma cruzi	Protein kinase B	0.0067	0.0093	1
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Entamoeba histolytica	protein kinase, putative	0.0127	0.0339	0.1014
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0086	0.0172	0.0554
Brugia malayi	C1-like domain containing protein	0.0073	0.0119	0.0119
Echinococcus multilocularis	cGMP dependent protein kinase 1	0.0086	0.0172	0.0554
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0061	0.0067	0.0216
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Schistosoma mansoni	serine/threonine protein kinase	0.0074	0.0121	0.0389
Loa Loa (eye worm)	AGC/PKG protein kinase	0.0086	0.0172	0.0172
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0129	0.0347	0.0347
Echinococcus granulosus	serine:threonine protein kinase N2	0.0066	0.0089	0.0288
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0067	0.0093	0.0259
Echinococcus granulosus	cGMP dependent protein kinase	0.0086	0.0172	0.0554
Echinococcus granulosus	serine threonine protein kinase nrc	0.0065	0.0084	0.0272
Schistosoma mansoni	serine/threonine-protein kinase	0.0067	0.0093	0.0299
Leishmania major	protein kinase A catalytic subunit isoform 1	0.0044	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0066	0.0089	0.0248
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Echinococcus granulosus	protein kinase c epsilon type	0.0074	0.0121	0.0389
Trichomonas vaginalis	AGC family protein kinase	0.0129	0.0347	1
Echinococcus multilocularis	expressed conserved protein	0.0086	0.0172	0.0554
Echinococcus granulosus	Protein kinase C brain isozyme	0.0074	0.0121	0.0389
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0086	0.0172	0.5079
Schistosoma mansoni	serine/threonine protein kinase	0.0066	0.0089	0.0288
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0067	0.0093	1
Trichomonas vaginalis	ribosomal protein S6 kinase, 90kD, polypeptide, putative	0.0052	0.0029	0.0837
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0066	0.0089	0.0288
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0065	0.0084	1
Leishmania major	protein kinase A catalytic subunit	0.0044	0	0.5
Echinococcus granulosus	protein kinase c iota type	0.0074	0.0121	0.0389
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0066	0.0089	0.0288
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0066	0.0089	0.0288
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0066	0.0089	0.0288
Plasmodium falciparum	cGMP-dependent protein kinase	0.0086	0.0172	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0065	0.0084	0.0272
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0066	0.0089	0.0288
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0086	0.0172	0.0554
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0067	0.0093	0.0259
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0275	0.7917
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0275	0.7917
Schistosoma mansoni	serine/threonine protein kinase	0.0086	0.0172	0.0554
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0066	0.0089	0.0089
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0073	0.0119	0.0119
Echinococcus granulosus	nervana 2	0.0061	0.0067	0.0216
Echinococcus granulosus	NDR protein kinase	0.0066	0.0089	0.0288
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Schistosoma mansoni	serine/threonine protein kinase	0.0066	0.0089	0.0288
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Trichomonas vaginalis	AGC family protein kinase	0.0129	0.0347	1
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Schistosoma mansoni	serine/threonine kinase	0.0066	0.0089	0.0288
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0074	0.0121	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0101	0.0101
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Schistosoma mansoni	atypical protein kinase C	0.0074	0.0121	0.0389
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0111	0.0275	0.0275
Brugia malayi	Hr1 repeat family protein	0.0066	0.0089	0.0089
Brugia malayi	Egg laying defective protein 4	0.0086	0.0172	0.0172
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837
Echinococcus granulosus	nervana 2	0.0061	0.0067	0.0216
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0127	0.0339	0.0339
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0065	0.0084	0.9085
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Schistosoma mansoni	serine/threonine protein kinase	0.08	0.3102	1
Trichomonas vaginalis	cAMP-dependent protein kinase catalytic subunit, putative	0.0049	0.0021	0.0592
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Echinococcus multilocularis	rho associated protein kinase	0.08	0.3102	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0066	0.0089	0.0288
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0066	0.0087	0.0087
Trichomonas vaginalis	AGC family protein kinase	0.0049	0.0021	0.0592
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.248	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0113	0.0283	0.8162
Entamoeba histolytica	hypothetical protein	0.084	0.3265	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0129	0.0347	1
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0029	0.0837

Activities

Activity type	Activity value	Assay description	Source	Reference
Suppression (functional)	= 10 %	In vitro anti-MDR effect in chloroquine resistant TM91C235 cell lines at 50 ng/ml concentration in the presence of 10 ng/mL chloroquine	ChEMBL.	12061877
Suppression (functional)	= 10 %	In vitro anti-MDR effect in chloroquine resistant TM91C235 cell lines at 50 ng/ml concentration in the presence of 10 ng/mL chloroquine	ChEMBL.	12061877
Suppression (functional)	= 20 %	In vitro anti-MDR effect in chloroquine resistant TM91C235 cell lines at 500 ng/ml concentration in the presence of 10 ng/mL chloroquine	ChEMBL.	12061877
Suppression (functional)	= 20 %	In vitro anti-MDR effect in mefloquine resistant TM91C235 cell lines at 50 ng/ml concentration in the presence of 5 ng/mL mefloquine	ChEMBL.	12061877
Suppression (functional)	= 20 %	In vitro anti-MDR effect in chloroquine resistant TM91C235 cell lines at 500 ng/ml concentration in the presence of 10 ng/mL chloroquine	ChEMBL.	12061877
Suppression (functional)	= 20 %	In vitro anti-MDR effect in mefloquine resistant TM91C235 cell lines at 50 ng/ml concentration in the presence of 5 ng/mL mefloquine	ChEMBL.	12061877
Suppression (functional)	= 22 %	In vitro anti-MDR effect in mefloquine resistant TM91C235 cell lines at 500 ng/ml concentration in the presence of 5 ng/mL mefloquine	ChEMBL.	12061877
Suppression (functional)	= 22 %	In vitro anti-MDR effect in mefloquine resistant TM91C235 cell lines at 500 ng/ml concentration in the presence of 5 ng/mL mefloquine	ChEMBL.	12061877
Suppression (functional)	= 30 %	In vitro anti-MDR effect in chloroquine and mefloquine resistant TM91C235 cell lines at 50 ng/ml concentration	ChEMBL.	12061877
Suppression (functional)	= 30 %	In vitro anti-MDR effect in chloroquine and mefloquine resistant TM91C235 cell lines at 50 ng/ml concentration	ChEMBL.	12061877
Suppression (functional)	= 32 %	In vitro anti-MDR effect in chloroquine and mefloquine resistant TM91C235 cell lines at 500 ng/ml concentration	ChEMBL.	12061877
Suppression (functional)	= 32 %	In vitro anti-MDR effect in chloroquine and mefloquine resistant TM91C235 cell lines at 500 ng/ml concentration	ChEMBL.	12061877
Suppression (functional)	= 33 %	In vitro anti-MDR effect in chloroquine resistant TM91C235 cell lines at 5000 ng/ml concentration in the presence of 10 ng/mL chloroquine	ChEMBL.	12061877
Suppression (functional)	= 33 %	In vitro anti-MDR effect in chloroquine resistant TM91C235 cell lines at 5000 ng/ml concentration in the presence of 10 ng/mL chloroquine	ChEMBL.	12061877
Suppression (functional)	= 41 %	In vitro anti-MDR effect in mefloquine resistant TM91C235 cell lines at 5000 ng/ml concentration in the presence of 5 ng/mL mefloquine	ChEMBL.	12061877
Suppression (functional)	= 41 %	In vitro anti-MDR effect in mefloquine resistant TM91C235 cell lines at 5000 ng/ml concentration in the presence of 5 ng/mL mefloquine	ChEMBL.	12061877
Suppression (functional)	= 60 %	In vitro anti-MDR effect in chloroquine and mefloquine resistant TM91C235 cell lines at 5000 ng/ml concentration	ChEMBL.	12061877
Suppression (functional)	= 60 %	In vitro anti-MDR effect in chloroquine and mefloquine resistant TM91C235 cell lines at 5000 ng/ml concentration	ChEMBL.	12061877

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: CHEMBL328778
PubChem: 11036054

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 150901