TDR Targets

Basic information

Technical information

TDR Targets ID: 108132
Name: 1-methyl-3-[4-[(4-methylphenyl)methyl]piperaz in-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one
MW: 363.496 | Formula: C23H29N3O
H donors: 0 H acceptors: 1 LogP: 3.45 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)CN1CCN(CC1)C1CCc2c(N(C1=O)C)cccc2
InChi: 1S/C23H29N3O/c1-18-7-9-19(10-8-18)17-25-13-15-26(16-14-25)22-12-11-20-5-3-4-6-21(20)24(2)23(22)27/h3-10,22H,11-17H2,1-2H3
InChiKey: OIUKKROQEBASAU-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

1-methyl-3-[4-(p-tolylmethyl)piperazin-1-yl]-4,5-dihydro-3H-1-benzazepin-2-one
1-methyl-3-[4-(p-tolylmethyl)-1-piperazinyl]-4,5-dihydro-3H-1-benzazepin-2-one
1-methyl-3-[4-(4-methylbenzyl)piperazino]-4,5-dihydro-3H-1-benzazepin-2-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D4	Starlite/ChEMBL	References

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)	hypothetical protein	0.0525	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0247	0.4526	0.4526
Brugia malayi	nuclear hormone receptor	0.0247	0.4526	0.4526
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0068	0.0989	0.0989
Echinococcus granulosus	nephrin	0.0054	0.0694	0.0332
Brugia malayi	nuclear hormone receptor family member odr-7	0.0247	0.4526	0.4526
Loa Loa (eye worm)	hypothetical protein	0.0277	0.5112	0.5112
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0247	0.4526	0.4272
Brugia malayi	nuclear receptor NHR-88	0.0247	0.4526	0.4526
Onchocerca volvulus		0.0525	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0525	1	1
Echinococcus multilocularis	irregular chiasm roughest protein immunoglobulin set domain containing protein	0.0054	0.0694	0.0332
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0247	0.4526	0.4312
Brugia malayi	hypothetical protein	0.0277	0.5112	0.5112
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0525	1	1
Brugia malayi	nuclear receptor NHR-88	0.0525	1	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0068	0.0989	0.0989
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0247	0.4526	0.4312
Brugia malayi	Nuclear hormone receptor-like 1	0.0277	0.5112	0.5112
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0525	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0525	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0525	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0247	0.4526	0.4526
Brugia malayi	orphan nuclear receptor NR2E1	0.0247	0.4526	0.4526
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0525	1	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0525	1	1
Loa Loa (eye worm)	hypothetical protein	0.0277	0.5112	0.5112
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0277	0.5112	0.4921
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Echinococcus multilocularis	ecdysone induced protein 78C	0.0525	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0525	1	1
Echinococcus multilocularis	nephrin	0.0054	0.0694	0.0332
Onchocerca volvulus	Protein ultraspiracle homolog	0.0525	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0525	1	1
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0525	1	1
Brugia malayi	ecdysone receptor	0.0247	0.4526	0.4526
Schistosoma mansoni	hypothetical protein	0.0054	0.0694	0.0264
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.0375	0.0375
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0525	1	1
Schistosoma mansoni	nuclear receptor	0.0247	0.4526	0.4272
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0525	1	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.0375	0.0375
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0525	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0525	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0525	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0277	0.5112	0.4921
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0525	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0525	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0525	1	1
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0525	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0035	0.0326	0.5
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Brugia malayi	Nuclear hormone receptor-like 1	0.0277	0.5112	0.5112
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0525	1	1
Brugia malayi	conserved hypotetical protein	0.0247	0.4526	0.4526
Schistosoma mansoni	hypothetical protein	0.0054	0.0694	0.0264
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0525	1	1
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Loa Loa (eye worm)	hypothetical protein	0.0525	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0525	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0525	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0525	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0525	1	1
Brugia malayi	tailless protein	0.0247	0.4526	0.4526
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0277	0.5112	0.4885
Loa Loa (eye worm)	hypothetical protein	0.0525	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0525	1	1
Loa Loa (eye worm)	DR-78	0.0247	0.4526	0.4526
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Echinococcus granulosus	nephrin	0.0054	0.0694	0.0332
Brugia malayi	Nuclear hormone receptor-like 1	0.0525	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0525	1	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0068	0.0989	0.0989
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0525	1	1
Brugia malayi	nuclear receptor RXR	0.0247	0.4526	0.4526
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0247	0.4526	0.4272
Brugia malayi	nuclear hormone receptor	0.0525	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0525	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0277	0.0277
Schistosoma mansoni	nuclear hormone receptor	0.0247	0.4526	0.4272
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0525	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0525	1	1
Schistosoma mansoni	zinc finger protein	0.0247	0.4526	0.4272
Echinococcus granulosus	nuclear receptor nhr 48	0.0247	0.4526	0.4312
Echinococcus granulosus	ecdysone induced protein 78C	0.0525	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0068	0.0989	0.0989
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0247	0.4526	0.4312
Echinococcus multilocularis	FTZ F1 alpha	0.0525	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0247	0.4526	0.4312
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Schistosoma mansoni	nuclear receptor nhr-48	0.0247	0.4526	0.4272
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0525	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0247	0.4526	0.4312
Brugia malayi	Nuclear hormone receptor E75	0.0247	0.4526	0.4526
Schistosoma mansoni	coup transcription factor	0.0525	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0247	0.4526	0.4526
Loa Loa (eye worm)	hypothetical protein	0.0277	0.5112	0.5112
Loa Loa (eye worm)	hypothetical protein	0.0525	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0277	0.5112	0.5112
Brugia malayi	steroid hormone receptor	0.0525	1	1
Brugia malayi	hypothetical protein	0.0247	0.4526	0.4526
Schistosoma mansoni	nuclear receptor	0.0247	0.4526	0.4272
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Echinococcus multilocularis	Immunoglobulin	0.0054	0.0694	0.0332
Loa Loa (eye worm)	nuclear hormone receptor	0.0247	0.4526	0.4526
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0247	0.4526	0.4526
Schistosoma mansoni	thyroid hormone receptor	0.0525	1	1
Echinococcus granulosus	irregular chiasm roughest protein	0.0054	0.0694	0.0332
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0247	0.4526	0.4312
Schistosoma mansoni	nuclear hormone receptor	0.0247	0.4526	0.4272
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Echinococcus granulosus	thyroid hormone receptor alpha	0.0247	0.4526	0.4312
Loa Loa (eye worm)	hypothetical protein	0.0525	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0277	0.5112	0.4885
Brugia malayi	hypothetical protein	0.0277	0.5112	0.5112
Onchocerca volvulus	Bile acid receptor homolog	0.0525	1	1
Brugia malayi	nuclear receptor RXR	0.0277	0.5112	0.5112
Schistosoma mansoni	retinoic acid receptor RXR	0.0525	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0525	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0247	0.4526	0.4312
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0525	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0525	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0525	1	1
Loa Loa (eye worm)	hypothetical protein	0.0525	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0247	0.4526	0.4526
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0035	0.0326	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0525	1	1
Loa Loa (eye worm)	hypothetical protein	0.0525	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0247	0.4526	0.4312
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0525	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0525	1	1
Brugia malayi	nuclear receptor NHR-67	0.0247	0.4526	0.4526
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0525	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0525	1	1
Brugia malayi	hypothetical protein	0.0068	0.0989	0.0989
Loa Loa (eye worm)	hypothetical protein	0.0277	0.5112	0.5112
Brugia malayi	hypothetical protein	0.0247	0.4526	0.4526
Schistosoma mansoni	RAR-like nuclear receptor	0.0525	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0525	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0525	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0525	1	1
Echinococcus multilocularis	conserved hypothetical protein	0.0054	0.0694	0.0332
Loa Loa (eye worm)	hypothetical protein	0.0277	0.5112	0.5112
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0247	0.4526	0.4312
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0525	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0525	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0525	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0525	1	1
Loa Loa (eye worm)	hypothetical protein	0.0525	1	1
Echinococcus granulosus	Immunoglobulin	0.0054	0.0694	0.0332
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526
Echinococcus multilocularis	nuclear receptor nhr 48	0.0247	0.4526	0.4312
Loa Loa (eye worm)	hypothetical protein	0.0247	0.4526	0.4526

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 1000 nM	Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.	ChEMBL.	10999484
Ki (binding)	> 1000 nM	Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.	ChEMBL.	10999484
Ki (binding)	= 2038 nM	Binding affinity at Alpha-1 adrenergic receptor in rat brain homogenates by [3H]- prazosin displacement.	ChEMBL.	10999484
Ki (binding)	= 4377 nM	Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.	ChEMBL.	10999484
Ki (binding)	= 4377 nM	Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.	ChEMBL.	10999484

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: CHEMBL305061
PubChem: 9950913

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 108132