TDR Targets

Basic information

Technical information

TDR Targets ID: 178089
Name: (E)-but-2-enedioic acid; 2-[4-methoxy-3-(4-me thylpiperazin-1-yl)anilino]-1-[4-(2-methylphe nyl)piperazin-1-yl]ethanone
MW: 553.65 | Formula: C29H39N5O6
H donors: 3 H acceptors: 5 LogP: 0.57 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)/C=C/C(=O)O.COc1ccc(cc1N1CCN(CC1)C)NCC(=O)N1CCN(CC1)c1ccccc1C
InChi: 1S/C25H35N5O2.C4H4O4/c1-20-6-4-5-7-22(20)28-14-16-30(17-15-28)25(31)19-26-21-8-9-24(32-3)23(18-21)29-12-10-27(2)11-13-29;5-3(6)1-2-4(7)8/h4-9,18,26H,10-17,19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChiKey: MVAPUMFWCWCHEL-WLHGVMLRSA-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

fumaric acid; 2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]-1-[4-(o-tolyl)piperazin-1-yl]ethanone
fumaric acid; 2-[4-methoxy-3-(4-methyl-1-piperazinyl)anilino]-1-[4-(o-tolyl)-1-piperazinyl]ethanone
(E)-but-2-enedioic acid; 2-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
fumaric acid; 2-[4-methoxy-3-(4-methylpiperazino)anilino]-1-[4-(o-tolyl)piperazino]ethanone
but-2-enedioic acid; 2-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]amino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
but-2-enedioic acid; 2-[[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]amino]-1-[4-(2-methylphenyl)-1-piperazinyl]ethanone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	No references
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Brugia malayi	Serotonin/octopamine receptor family protein 7	Get druggable targets OG5_141128	All targets in OG5_141128
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04165 Oamb gene product from transcript, putative	Get druggable targets OG5_141128	All targets in OG5_141128
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_141128	All targets in OG5_141128
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_141128	All targets in OG5_141128
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Get druggable targets OG5_141128	All targets in OG5_141128
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	AT19640p	5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled	390 aa	335 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0321	0.782	0.782
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0321	0.782	0.782
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0321	0.782	0.782
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0321	0.782	0.782
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0321	0.782	0.782
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0321	0.782	1
Loa Loa (eye worm)	hypothetical protein	0.0321	0.782	0.782
Loa Loa (eye worm)	hypothetical protein	0.0321	0.782	0.782
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0321	0.782	0.782
Onchocerca volvulus	Bile acid receptor homolog	0.0321	0.782	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0321	0.782	1
Loa Loa (eye worm)	hypothetical protein	0.0321	0.782	0.782
Brugia malayi	nuclear hormone receptor	0.0321	0.782	0.782
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0321	0.782	0.782
Schistosoma mansoni	nuclear hormone receptor	0.0321	0.782	0.782
Schistosoma mansoni	retinoic acid receptor RXR	0.0321	0.782	0.782
Echinococcus multilocularis	ecdysone induced protein 78C	0.0321	0.782	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0321	0.782	1
Loa Loa (eye worm)	hypothetical protein	0.0321	0.782	0.782
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0321	0.782	0.782
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0321	0.782	0.782
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0321	0.782	0.782
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0321	0.782	0.782
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0321	0.782	0.782
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0321	0.782	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0321	0.782	0.782
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0321	0.782	0.782
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0321	0.782	0.782
Echinococcus multilocularis	FTZ F1 alpha	0.0321	0.782	1
Onchocerca volvulus		0.0321	0.782	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0321	0.782	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0321	0.782	0.782
Onchocerca volvulus	Protein ultraspiracle homolog	0.0321	0.782	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0321	0.782	0.782
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0321	0.782	1
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0363	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0321	0.782	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0321	0.782	0.782
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0321	0.782	0.782
Brugia malayi	Steroid receptor seven-up type 2	0.0321	0.782	0.782
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0321	0.782	0.782
Brugia malayi	nuclear receptor NHR-88	0.0321	0.782	0.782
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0321	0.782	0.782
Schistosoma mansoni	thyroid hormone receptor	0.0321	0.782	0.782
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0321	0.782	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0321	0.782	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0321	0.782	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0321	0.782	0.782
Loa Loa (eye worm)	hypothetical protein	0.0321	0.782	0.782
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0321	0.782	0.782
Brugia malayi	steroid hormone receptor	0.0321	0.782	0.782
Loa Loa (eye worm)	hypothetical protein	0.0321	0.782	0.782
Loa Loa (eye worm)	hypothetical protein	0.0321	0.782	0.782
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0321	0.782	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0321	0.782	1
Schistosoma mansoni	thyroid hormone receptor	0.0321	0.782	0.782
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0321	0.782	0.782
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0321	0.782	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0321	0.782	0.782
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0321	0.782	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0321	0.782	0.782
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0321	0.782	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0321	0.782	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0321	0.782	0.782
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0321	0.782	0.782
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0321	0.782	0.782
Echinococcus granulosus	FTZ F1 alpha	0.0321	0.782	1
Schistosoma mansoni	coup transcription factor	0.0321	0.782	0.782
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0321	0.782	0.782
Brugia malayi	ecdysteroid receptor	0.0321	0.782	0.782
Loa Loa (eye worm)	hypothetical protein	0.0363	1	1
Loa Loa (eye worm)	hypothetical protein	0.0321	0.782	0.782
Schistosoma mansoni	RAR-like nuclear receptor	0.0321	0.782	0.782

Activities

Activity type	Activity value	Assay description	Source	Reference
KB (functional)	= 195 nM	The compound was evaluated for intrinsic activity against human cloned 5-hydroxytryptamine 1B receptor; silent antagonist	ChEMBL.	No reference
Kb (functional)	= 195 nM	The compound was evaluated for intrinsic activity against human cloned 5-hydroxytryptamine 1B receptor; silent antagonist	ChEMBL.	No reference
Ki (binding)	= 40 nM	Affinity for 5-hydroxytryptamine 1B receptor subtype	ChEMBL.	No reference
Ki (binding)	= 40 nM	Affinity for 5-hydroxytryptamine 1B receptor subtype	ChEMBL.	No reference
Ki (binding)	= 3000 nM	Affinity for 5-hydroxytryptamine 1A receptor subtype	ChEMBL.	No reference
Ki (binding)	= 3000 nM	Affinity for 5-hydroxytryptamine 1A receptor subtype	ChEMBL.	No reference
Ki (binding)	= 42000 nM	Affinity for 5-hydroxytryptamine 1D receptor subtype	ChEMBL.	No reference
Ki (binding)	= 42000 nM	Affinity for 5-hydroxytryptamine 1D receptor subtype	ChEMBL.	No reference

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: CHEMBL110601
PubChem: 19066234

Bibliographic References

No literature references available for this target.

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Detailed information for compound 178089