TDR Targets

Basic information

Technical information

TDR Targets ID: 205201
Name: 3,5-dichloro-N-[4-(3,4-dihydro-2H-quinoline-1 -carbonyl)phenyl]benzamide
MW: 425.307 | Formula: C23H18Cl2N2O2
H donors: 1 H acceptors: 2 LogP: 5.42 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cc(Cl)cc(c1)C(=O)Nc1ccc(cc1)C(=O)N1CCCc2c1cccc2
InChi: 1S/C23H18Cl2N2O2/c24-18-12-17(13-19(25)14-18)22(28)26-20-9-7-16(8-10-20)23(29)27-11-3-5-15-4-1-2-6-21(15)27/h1-2,4,6-10,12-14H,3,5,11H2,(H,26,28)
InChiKey: XRMQXOYLWNWWCU-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

3,5-dichloro-N-[4-[3,4-dihydro-2H-quinolin-1-yl(oxo)methyl]phenyl]benzamide
3,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylcarbonyl)phenyl]benzamide
3,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-yl-oxomethyl)phenyl]benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Vasopressin V1a receptor	Starlite/ChEMBL	References
Rattus norvegicus	Vasopressin V2 receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	neuropeptide receptor	Vasopressin V2 receptor	371 aa	301 aa	22.6 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Vasopressin V2 receptor	371 aa	309 aa	21.0 %
Echinococcus multilocularis	allatostatin A receptor	Vasopressin V2 receptor	371 aa	362 aa	23.5 %
Schistosoma mansoni	adenoreceptor	Vasopressin V2 receptor	371 aa	317 aa	26.2 %
Echinococcus multilocularis	neuropeptides capa receptor	Vasopressin V1a receptor	424 aa	462 aa	19.5 %
Brugia malayi	GnHR receptor homolog	Vasopressin V2 receptor	371 aa	304 aa	22.4 %
Onchocerca volvulus		Vasopressin V1a receptor	424 aa	347 aa	21.9 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Vasopressin V2 receptor	371 aa	314 aa	21.3 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Vasopressin V2 receptor	371 aa	332 aa	24.1 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Vasopressin V2 receptor	371 aa	357 aa	21.6 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Vasopressin V2 receptor	371 aa	382 aa	22.5 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Vasopressin V1a receptor	424 aa	373 aa	24.9 %
Loa Loa (eye worm)	hypothetical protein	Vasopressin V1a receptor	424 aa	382 aa	22.8 %
Onchocerca volvulus		Vasopressin V2 receptor	371 aa	315 aa	22.5 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Vasopressin V2 receptor	371 aa	310 aa	20.3 %
Echinococcus multilocularis	rhodopsin orphan GPCR	Vasopressin V1a receptor	424 aa	370 aa	21.9 %
Echinococcus granulosus	neuropeptide receptor	Vasopressin V2 receptor	371 aa	301 aa	22.9 %
Echinococcus granulosus	allatostatin A receptor	Vasopressin V2 receptor	371 aa	361 aa	23.8 %
Onchocerca volvulus		Vasopressin V2 receptor	371 aa	331 aa	21.4 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Vasopressin V1a receptor	424 aa	400 aa	21.8 %
Onchocerca volvulus	Phospholipase d-related homolog	Vasopressin V2 receptor	371 aa	336 aa	19.0 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Vasopressin V1a receptor	424 aa	348 aa	21.6 %
Onchocerca volvulus		Vasopressin V1a receptor	424 aa	378 aa	21.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0037	0.5	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0037	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0037	0.5	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0037	0.5	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0037	0.5	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0037	0.5	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0037	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0037	0.5	0.5
Brugia malayi	nuclear receptor NHR-88	0.0037	0.5	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0037	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0037	0.5	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0037	0.5	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0037	0.5	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0037	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0037	0.5	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0037	0.5	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0037	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0037	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0037	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.5	0.5
Schistosoma mansoni	coup transcription factor	0.0037	0.5	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0037	0.5	0.5
Brugia malayi	nuclear hormone receptor	0.0037	0.5	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0037	0.5	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0037	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0037	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0037	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.5	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0037	0.5	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0037	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0037	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0037	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0037	0.5	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0037	0.5	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0037	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0037	0.5	0.5
Onchocerca volvulus		0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0037	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0037	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0037	0.5	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0037	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0037	0.5	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0037	0.5	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0037	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.5	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0037	0.5	0.5
Brugia malayi	steroid hormone receptor	0.0037	0.5	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0037	0.5	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0037	0.5	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0037	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0037	0.5	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0037	0.5	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0037	0.5	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0037	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0037	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.5	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0037	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.082 uM	Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney	ChEMBL.	8784453
IC50 (binding)	= 0.082 uM	Displacement of [3H]-AVP from its AVP-V2 receptor binding site in rat kidney	ChEMBL.	8784453
IC50 (binding)	= 9.4 uM	Displacement of [3H]-AVP from AVP-V1a receptor binding site in rat liver	ChEMBL.	8784453
IC50 (binding)	= 9.4 uM	Displacement of [3H]-AVP from AVP-V1a receptor binding site in rat liver	ChEMBL.	8784453

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: CHEMBL119651
PubChem: 10741034

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 205201