TDR Targets

Basic information

Technical information

TDR Targets ID: 1321893
Name: [4,4-bis(1H-indol-3-yl)piperidin-1-yl]-(2-met hoxyphenyl)methanone
MW: 449.544 | Formula: C29H27N3O2
H donors: 2 H acceptors: 1 LogP: 5.51 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1C(=O)N1CCC(CC1)(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
InChi: 1S/C29H27N3O2/c1-34-27-13-7-4-10-22(27)28(33)32-16-14-29(15-17-32,23-18-30-25-11-5-2-8-20(23)25)24-19-31-26-12-6-3-9-21(24)26/h2-13,18-19,30-31H,14-17H2,1H3
InChiKey: YTMLISXFXWBIGN-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

[4,4-bis(1H-indol-3-yl)-1-piperidyl]-(2-methoxyphenyl)methanone
[4,4-bis(1H-indol-3-yl)-1-piperidinyl]-(2-methoxyphenyl)methanone
C869-0056
NCGC00113772-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0001	0.0006
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0001	0.0002
Brugia malayi	ecdysteroid receptor	0.001	0.0001	0.0006
Loa Loa (eye worm)	hypothetical protein	0.001	0.0001	0.0006
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0001	0.0006
Brugia malayi	nuclear receptor NHR-88	0.001	0.0001	0.0006
Plasmodium falciparum	DNA-directed RNA polymerase subunit beta, putative	0.1323	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0001	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0019	0.007	0.0335
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0001	0.0002
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0001	0.0006
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0001	0.0002
Mycobacterium tuberculosis	DNA-directed RNA polymerase (beta chain) RpoB (transcriptase beta chain) (RNA polymerase beta subunit)	0.1323	1	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0001	0.0006
Mycobacterium ulcerans	DNA-directed RNA polymerase subunit beta	0.1323	1	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.007	0.0112
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.21	0.3348
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.007	0.0112
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0001	0.0002
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.007	0.0335
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0001	0.0006
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.001	0.0001	0.0006
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0001	0.0002
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0001	0.0002
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0001	0.0002
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0001	0.0006
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0001	0.0002
Schistosoma mansoni	hypothetical protein	0.0019	0.007	0.0112
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0001	0.0002
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0001	0.0006
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.007	0.0112
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0001	0.0006
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0369	0.1756
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.007	0.0112
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0001	0.0002
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0001	0.0002
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0239	0.1136
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0239	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0001	0.0006
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0001	0.0002
Onchocerca volvulus		0.0058	0.0369	1
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0001	0.0002
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0001	0.0002
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.6273	1
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.21	0.3348
Loa Loa (eye worm)	hypothetical protein	0.001	0.0001	0.0006
Loa Loa (eye worm)	hypothetical protein	0.001	0.0001	0.0006
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0001	0.0006
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0001	0.0006
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0001	0.0006
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0001	0.0002
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.007	0.0335
Loa Loa (eye worm)	hypothetical protein	0.001	0.0001	0.0006
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0001	0.0002
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0001	0.0002
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0001	0.0002
Schistosoma mansoni	hypothetical protein	0.0019	0.007	0.0112
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0001	0.0006
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1023	0.4872
Mycobacterium leprae	DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT)	0.1323	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0384	0.1827
Echinococcus granulosus	GPCR family 2	0.0019	0.007	0.0112
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0369	0.0588
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0001	0.0002
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0001	0.0002
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0001	0.0006
Schistosoma mansoni	hypothetical protein	0.0019	0.007	0.0112
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0001	0.0002
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0001	0.0002
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.007	0.0335
Treponema pallidum	DNA-directed RNA polymerase subunit beta	0.1323	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0286	0.21	1
Brugia malayi	nuclear hormone receptor	0.001	0.0001	0.0006
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0001	0.0002
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0001	0.0006
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.007	0.0112
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0001	0.0006
Brugia malayi	hypothetical protein	0.0286	0.21	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.001	0.0001	0.0006
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0001	0.0002
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0384	0.1827
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0384	0.1827
Schistosoma mansoni	hypothetical protein	0.0058	0.0369	0.0588
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0001	0.0002
Wolbachia endosymbiont of Brugia malayi	DNA-directed RNA polymerase subunit beta/beta'	0.1323	1	0.5
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.6273	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0001	0.0006
Echinococcus multilocularis	GPCR, family 2	0.0019	0.007	0.0112
Schistosoma mansoni	hypothetical protein	0.0041	0.0239	0.038
Brugia malayi	MH2 domain containing protein	0.0144	0.1023	0.4872
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0001	0.0006
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0001	0.0006
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0001	0.0006
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0384	0.1827
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0001	0.0002
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0001	0.0006
Brugia malayi	steroid hormone receptor	0.001	0.0001	0.0006
Schistosoma mansoni	coup transcription factor	0.001	0.0001	0.0002
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0001	0.0006
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0001	0.0006
Loa Loa (eye worm)	hypothetical protein	0.001	0.0001	0.0006
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.6273	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1023	0.4872
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.001	0.0001	0.0006

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	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: CHEMBL1434277

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1321893