TDR Targets

Basic information

Technical information

TDR Targets ID: 1386377
Name: 1-[3-[di(phenyl)methyl]-3,9-diazaspiro[5.5]un decan-9-yl]ethanone
MW: 362.508 | Formula: C24H30N2O
H donors: 0 H acceptors: 1 LogP: 4.04 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)N1CCC2(CC1)CCN(CC2)C(c1ccccc1)c1ccccc1
InChi: 1S/C24H30N2O/c1-20(27)25-16-12-24(13-17-25)14-18-26(19-15-24)23(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,23H,12-19H2,1H3
InChiKey: ORVRPDRWMUXYIY-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

NCGC00010861
PCOP-288227

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	No 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	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.003	0.0636	0.126
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0126	0.025
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0132	0.0132
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0132	0.0132
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.2996	0.2996
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0262
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0132	0.0262
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0132	0.0262
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0129	0.0129
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0014	0.0028
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0132	0.0262
Schistosoma mansoni	hypothetical protein	0.0125	0.2996	0.2996
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0592	0.1174
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0132	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0132	0.0262
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0636	0.0636
Brugia malayi	hypothetical protein	0.0005	0.0014	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0014	0.0028
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0132	0.0262
Onchocerca volvulus		0.0028	0.0592	0.1029
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0086	0.0086
Brugia malayi	steroid hormone receptor	0.001	0.0132	0.0262
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0132	0.0262
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0132	0.0229
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0135	0.3246	0.3246
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0132	0.0262
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0132	0.0262
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0262
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0132	0.0262
Trichomonas vaginalis	set domain proteins, putative	0.0235	0.5757	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0636	0.0636
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0593	0.0593
Schistosoma mansoni	coup transcription factor	0.001	0.0132	0.0132
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.1255	1
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0262
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0262
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0014	0.0028
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0132	0.0262
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0129	0.0256
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0132	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0014	0.0028
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0262
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0005	0.0014	0.0014
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0132	0.0132
Echinococcus granulosus	cpg binding protein	0.003	0.0633	0.0633
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.1416	0.1416
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0132	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0132	0.0262
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0132	0.0132
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0005	0.0014	0.0014
Brugia malayi	Pre-SET motif family protein	0.003	0.0636	0.126
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0132	0.0132
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0132	0.0262
Brugia malayi	ecdysteroid receptor	0.001	0.0132	0.0262
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0132	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0014	0.0028
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.5046	1
Brugia malayi	nuclear receptor RXR	0.0005	0.0014	0.0028
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0132	0.0132
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0132	0.0262
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0132	0.0262
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0086	0.0086
Schistosoma mansoni	cpg binding protein	0.003	0.0633	0.0633
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0262
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0005	0.0014	0.0028
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0132	0.0132
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0132	0.0132
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0086	0.0086
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0132	0.0262
Brugia malayi	nuclear hormone receptor	0.001	0.0132	0.0262
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0132	0.0262
Onchocerca volvulus		0.001	0.0132	0.0229
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0086	0.0086
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0132	0.0262
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0636	0.0636
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.3246	0.3246
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0132	0.0132
Onchocerca volvulus		0.0235	0.5757	1
Brugia malayi	nuclear receptor NHR-88	0.001	0.0132	0.0262
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0005	0.0014	0.0014
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0132	0.0132
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0132	0.0132
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0005	0.0014	0.0014
Echinococcus multilocularis	dnaJ subfamily B	0.0405	1	1
Brugia malayi	Pre-SET motif family protein	0.0207	0.5046	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0132	0.0132
Brugia malayi	hypothetical protein	0.0005	0.0014	0.0028
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0132	0.0132
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0132	0.0132
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0132	0.0132
Schistosoma mansoni	cpg binding protein	0.003	0.0633	0.0633
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0636	0.0636
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0132	0.0132
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0132	0.0262
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0132	0.0262
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0636	0.0636
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0132	0.0229
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.3246	0.3246
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0132	0.0262
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0132	0.0132
Schistosoma mansoni	hypothetical protein	0.0405	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0132	0.0262
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0014	0.0028
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0132	0.0132
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0132	0.0132
Echinococcus multilocularis	cpg binding protein	0.003	0.0633	0.0633
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0592	0.1174
Schistosoma mansoni	cpg binding protein	0.0028	0.0592	0.0592
Plasmodium vivax	SET domain protein, putative	0.003	0.0636	0.5
Onchocerca volvulus		0.003	0.0636	0.1105
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0014	0.0028
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0636	0.0636
Loa Loa (eye worm)	hypothetical protein	0.001	0.0132	0.0262
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0086	0.0086
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.2996	0.2996
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0129	0.0129
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0132	0.0262
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0132	0.0262
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0132	0.0132
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0636	0.0636
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0132	0.0132

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 7.943282347 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 39.81071706 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
Potency (ADMET)	= 7.9433 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (ADMET)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	ChEMBL.	No reference
Potency (ADMET)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	ChEMBL.	No reference
Potency (ADMET)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]	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: CHEMBL1534734

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 1386377