TDR Targets

Basic information

Technical information

TDR Targets ID: 1158163
Name: (E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphen yl)piperazin-1-yl]butyl]prop-2-enamide
MW: 427.967 | Formula: C24H30ClN3O2
H donors: 1 H acceptors: 1 LogP: 4.57 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1N1CCN(CC1)CCCCNC(=O)/C=C/c1ccc(cc1)Cl
InChi: 1S/C24H30ClN3O2/c1-30-23-7-3-2-6-22(23)28-18-16-27(17-19-28)15-5-4-14-26-24(29)13-10-20-8-11-21(25)12-9-20/h2-3,6-13H,4-5,14-19H2,1H3,(H,26,29)/b13-10+
InChiKey: QQXFYZWQVQXWMO-JLHYYAGUSA-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

(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]prop-2-enamide
(E)-3-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]acrylamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	dopamine receptor D3	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	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
Brugia malayi	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0055	0.0055
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0109	0.1419	0.5888
Plasmodium vivax	glutathione reductase, putative	0.0048	0.0254	1
Echinococcus multilocularis	geminin	0.0378	0.6505	0.9668
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.004	0.0103	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0158	0.2337	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0073	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0737	0.0737
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0487	0.078
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0144	0.0083
Brugia malayi	Thioredoxin reductase	0.0048	0.0254	0.0254
Toxoplasma gondii	melibiase subfamily protein	0.011	0.1432	1
Brugia malayi	Melibiase family protein	0.0073	0.0737	0.0737
Echinococcus multilocularis	tar DNA binding protein	0.0196	0.3058	0.4501
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0048	0.0254	0.0298
Plasmodium falciparum	glutathione reductase	0.0048	0.0254	1
Schistosoma mansoni	cellular tumor antigen P53	0.0057	0.0425	0.0425
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0487	0.0388
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0487	0.0647
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.011	0.1432	0.2064
Plasmodium vivax	thioredoxin reductase, putative	0.0048	0.0254	1
Schistosoma mansoni	hypothetical protein	0.0378	0.6505	0.6505
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.011	0.1432	0.2064
Schistosoma mansoni	glutaminase	0.0563	1	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0122	0.165	0.6924
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.0254	0.0307
Schistosoma mansoni	hypothetical protein	0.0038	0.0055	0.0055
Toxoplasma gondii	hypothetical protein	0.0048	0.0261	0.119
Treponema pallidum	exodeoxyribonuclease (exoA)	0.004	0.0103	0.5
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0122	0.165	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.011	0.1432	0.1432
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.004	0.0103	0.0071
Mycobacterium tuberculosis	Probable dehydrogenase	0.0109	0.1419	0.5888
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0425	0.0425
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0102	0.1285	0.1843
Brugia malayi	RNA binding protein	0.0196	0.3058	0.3058
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0102	0.1285	0.1285
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0122	0.165	0.6924
Loa Loa (eye worm)	glutaminase	0.0563	1	1
Brugia malayi	hypothetical protein	0.0038	0.0055	0.0055
Plasmodium falciparum	thioredoxin reductase	0.0048	0.0254	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0144	0.0083
Onchocerca volvulus		0.0057	0.0425	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0196	0.3058	0.3058
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0144	0.0083
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.004	0.0103	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.2033	0.3922
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.011	0.1432	0.1432
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0144	0.0083
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0073	0.0737	0.064
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0048	0.0254	0.0676
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.004	0.0103	0.0071
Loa Loa (eye worm)	glutathione reductase	0.0048	0.0254	0.0254
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.03	0.5026	1
Brugia malayi	glutathione reductase	0.0048	0.0254	0.0254
Mycobacterium tuberculosis	Probable reductase	0.0109	0.1419	0.5888
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.004	0.0103	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0487	0.0388
Echinococcus granulosus	thioredoxin glutathione reductase	0.0048	0.0254	0.0298
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.0254	0.0254
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0318	0.0438
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0142	0.2033	0.3922
Echinococcus granulosus	tar DNA binding protein	0.0196	0.3058	0.4501
Loa Loa (eye worm)	TAR-binding protein	0.0196	0.3058	0.3058
Schistosoma mansoni	ap endonuclease	0.004	0.0103	0.0103
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0487	0.0487
Echinococcus multilocularis	tumor protein p63	0.039	0.6726	1
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.3058	0.3058
Echinococcus granulosus	geminin	0.0378	0.6505	0.9668
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.3058	0.3058
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0102	0.1285	0.1843
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0196	0.3058	0.3058
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0487	0.0487
Trypanosoma brucei	trypanothione reductase	0.0048	0.0254	0.0307
Echinococcus granulosus	tumor protein p63	0.039	0.6726	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0109	0.1419	0.5888
Leishmania major	trypanothione reductase	0.0048	0.0254	0.0307
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0109	0.1419	0.5888
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0102	0.1285	0.1285
Leishmania major	mitochondrial DNA polymerase beta	0.03	0.5026	1
Mycobacterium ulcerans	glutaminase	0.0563	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0102	0.1285	0.1285
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.03	0.5026	1
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.3058	0.3058
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.3058	0.3058
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0303	0.0303
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.011	0.1432	0.1432
Schistosoma mansoni	ap endonuclease	0.004	0.0103	0.0103
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0487	0.289
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0487	0.0388
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0487	0.1719
Loa Loa (eye worm)	glutaminase 2	0.0563	1	1
Schistosoma mansoni	hypothetical protein	0.0378	0.6505	0.6505
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.011	0.1432	0.1432
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0102	0.1285	0.1843
Toxoplasma gondii	thioredoxin reductase	0.0048	0.0254	0.1136
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.004	0.0103	0.0103
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0487	0.0647
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0102	0.1285	0.1843
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.3058	0.3058
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0303	0.0303
Brugia malayi	TAR-binding protein	0.0196	0.3058	0.3058
Trichomonas vaginalis	glutaminase, putative	0.0563	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0122	0.165	0.6924
Loa Loa (eye worm)	RNA binding protein	0.0196	0.3058	0.3058
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.03	0.5026	1
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.011	0.1432	0.2064
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.2033	0.3922
Brugia malayi	exodeoxyribonuclease III family protein	0.004	0.0103	0.0103
Mycobacterium ulcerans	hypothetical protein	0.0158	0.2337	0.2258
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0109	0.1419	0.5888
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0102	0.1285	0.1285
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0102	0.1285	0.1285
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0303	0.0303
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0073	0.0737	0.0737
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0303	0.0303

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.44 nM	Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells	ChEMBL.	21030255
Ki (binding)	= 22.6 nM	Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells	ChEMBL.	21030255

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: CHEMBL1180455

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 1158163