TDR Targets

Basic information

Technical information

TDR Targets ID: 1608399
Name: (3E,5E)-3,5-bis(phenylmethylidene)-1-(2,2,2-t richloroacetyl)piperidin-4-one
MW: 420.716 | Formula: C21H16Cl3NO2
H donors: 0 H acceptors: 2 LogP: 4.95 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(Cl)(Cl)Cl)N1C/C(=C\c2ccccc2)/C(=O)/C(=C/c2ccccc2)/C1
InChi: 1S/C21H16Cl3NO2/c22-21(23,24)20(27)25-13-17(11-15-7-3-1-4-8-15)19(26)18(14-25)12-16-9-5-2-6-10-16/h1-12H,13-14H2/b17-11+,18-12+
InChiKey: WGLNDYWITCIUGN-JYFOCSDGSA-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-bis(phenylmethylidene)-1-(2,2,2-trichloroacetyl)piperidin-4-one
(3E,5E)-3,5-bis(phenylmethylene)-1-(2,2,2-trichloroacetyl)piperidin-4-one
3,5-bis(phenylmethylene)-1-(2,2,2-trichloroacetyl)piperidin-4-one
(3E,5E)-3,5-bis(phenylmethylene)-1-(2,2,2-trichloro-1-oxoethyl)-4-piperidinone
3,5-bis(phenylmethylene)-1-(2,2,2-trichloro-1-oxoethyl)-4-piperidinone
3,5-bis(benzylidene)-1-(2,2,2-trichloroacetyl)-4-piperidone
(3E,5E)-3,5-bis(benzylidene)-1-(2,2,2-trichloroacetyl)-4-piperidone
3,5-bis(phenylmethylidene)-1-(2,2,2-trichloroethanoyl)piperidin-4-one
(3E,5E)-3,5-bis(phenylmethylidene)-1-(2,2,2-trichloroethanoyl)piperidin-4-one
NCI60_009928

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0306	0.6922
Loa Loa (eye worm)	hypothetical protein	0.0505	0.7503	1
Schistosoma mansoni	serine/threonine protein kinase	0.0151	0.209	0.209
Loa Loa (eye worm)	phosphatidylinositol 3	0.0043	0.0442	0.059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0171	0.3855
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.1545	0.206
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0509	0.0679
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0043	0.0442	0.0442
Giardia lamblia	GTOR	0.0043	0.0442	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0442	1
Brugia malayi	Protein kinase domain containing protein	0.0151	0.209	0.2775
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0715	0.0953
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.0136	0.3078
Echinococcus multilocularis	tumor protein p63	0.0327	0.4783	0.4783
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0151	0.209	0.209
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0715	0.0953
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0043	0.0442	0.2146
Schistosoma mansoni	microtubule-associated protein tau	0.0668	1	1
Brugia malayi	hypothetical protein	0.0149	0.2062	0.2738
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0509	0.0509
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0151	0.209	0.209
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0151	0.209	0.209
Echinococcus granulosus	Vam6:Vps39 protein	0.0149	0.2062	0.2062
Trypanosoma cruzi	target of rapamycin kinase 3	0.0035	0.0307	0.1488
Brugia malayi	MH2 domain containing protein	0.0115	0.1545	0.2052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0272	0.6145
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0715	0.0715
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0442	1
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0149	0.2062	0.2062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0306	0.6922
Schistosoma mansoni	vam6/vps39 related	0.0149	0.2062	0.2062
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.1545	0.206
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0043	0.0442	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0043	0.0442	1
Brugia malayi	TAR-binding protein	0.0061	0.0715	0.095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0175	0.3945
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0043	0.0442	0.0588
Loa Loa (eye worm)	hypothetical protein	0.0149	0.2062	0.2748
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0035	0.0307	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0175	0.3945
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.0149	0.2062	0.2062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0175	0.3945
Schistosoma mansoni	serine/threonine protein kinase	0.0151	0.209	0.209
Echinococcus granulosus	tumor protein p63	0.0327	0.4783	0.4783
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0223	0.5047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0272	0.6145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0306	0.6922
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.0136	0.3066
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0043	0.0442	0.0442
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0149	0.2062	1
Brugia malayi	probable protein kinase	0.0506	0.7531	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0043	0.0442	0.5
Echinococcus multilocularis	microtubule associated protein 2	0.0668	1	1
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.0357	0.5246	0.6992
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0715	0.0715
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0043	0.0442	0.0442
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.0136	0.3078
Echinococcus granulosus	protein kinase	0.0357	0.5246	0.5246
Schistosoma mansoni	protein kinase	0.0151	0.209	0.209
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0715	0.0715
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0149	0.2062	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0018	0.0053	0.0258
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0151	0.209	0.2785
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0272	0.6145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0272	0.6145
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.0505	0.7503	0.7503
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0149	0.2062	0.2062
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0715	0.095
Brugia malayi	Temporarily assigned gene name protein 59	0.0149	0.2062	0.2738
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0043	0.0442	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.0136	0.3066
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0032	0.0272	0.5
Loa Loa (eye worm)	hypothetical protein	0.0149	0.2062	0.2748
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0043	0.0442	0.2146
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0043	0.0442	0.2146
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.0136	0.3066
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0715	0.0953
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0037	0.0345	0.78
Onchocerca volvulus		0.0149	0.2062	1
Schistosoma mansoni	hypothetical protein	0.0149	0.2062	0.2062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0272	0.6145
Schistosoma mansoni	protein kinase	0.0506	0.7531	0.7531
Schistosoma mansoni	rap gtpase-activating protein	0.0149	0.2062	0.2062
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0151	0.209	0.209
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0043	0.0442	0.2146
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0272	0.6145
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0715	0.0715
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0306	0.6922
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.0149	0.2062	0.2062
Schistosoma mansoni	protein kinase	0.0357	0.5246	0.5246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0272	0.6145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.0136	0.3078
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0151	0.209	0.209
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.0306	0.6922
Echinococcus multilocularis		0.0357	0.5246	0.5246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.0136	0.3078
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0149	0.2062	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0171	0.3855
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0151	0.209	0.209
Brugia malayi	RNA binding protein	0.0061	0.0715	0.095
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0715	0.0715
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.0209	0.4722
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0021	0.0092	0.0444
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0035	0.0307	0.1488
Loa Loa (eye worm)	hypothetical protein	0.0149	0.2062	0.2748
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0715	0.0715
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0442	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0715	0.0715

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-6.799	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.941	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.764	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.697	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.675	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.626	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.587	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.506	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	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: CHEMBL1983747

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1608399