TDR Targets

Basic information

Technical information

TDR Targets ID: 1353513
Name: (4-cyclohexylpiperazin-1-yl)-[3-(trifluoromet hyl)phenyl]methanone
MW: 340.383 | Formula: C18H23F3N2O
H donors: 0 H acceptors: 1 LogP: 3.89 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCN(CC1)C1CCCCC1
InChi: 1S/C18H23F3N2O/c19-18(20,21)15-6-4-5-14(13-15)17(24)23-11-9-22(10-12-23)16-7-2-1-3-8-16/h4-6,13,16H,1-3,7-12H2
InChiKey: BQIZKNNDBAZESK-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-cyclohexyl-1-piperazinyl)-[3-(trifluoromethyl)phenyl]methanone
IVK/4006197
1-cyclohexyl-4-[3-(trifluoromethyl)benzoyl]piperazine
MLS000065917
SMR000080640

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis		0.0064	0.0419	0.1233
Giardia lamblia	Kinase, CMGC CLK	0.0069	0.0523	1
Onchocerca volvulus		0.0156	0.2481	0.8388
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0175	0.2914	1
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0104	0.0223
Loa Loa (eye worm)	CMGC/DYRK/HIPK protein kinase	0.0185	0.3152	0.3152
Schistosoma mansoni	protein kinase	0.0096	0.1124	0.3494
Brugia malayi	Protein kinase domain containing protein	0.0448	0.9065	0.9061
Schistosoma mansoni	serine/threonine protein kinase	0.0065	0.0438	0.1294
Echinococcus granulosus	protein kinase shaggy	0.0056	0.0223	0.0603
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0489	1	1
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0056	0.0223	0.3852
Echinococcus multilocularis	homeodomain interacting protein kinase 3	0.0185	0.3152	1
Echinococcus granulosus	homeodomain interacting protein kinase 3	0.0185	0.3152	1
Brugia malayi	Homeodomain interacting protein kinase protein 1	0.0185	0.3152	0.3128
Loa Loa (eye worm)	camk/mapkapk/mnk protein kinase	0.0448	0.9065	0.9065
Trypanosoma brucei	cdc2-related kinase 3	0.005	0.0104	0.1423
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0175	0.2914	0.289
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0104	0.1423
Schistosoma mansoni	serine/threonine protein kinase	0.016	0.2585	0.8181
Giardia lamblia	Kinase, CMGC CDK	0.005	0.0104	0.1423
Echinococcus multilocularis		0.0069	0.0517	0.1547
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.005	0.0104	0.1423
Plasmodium falciparum	protein serine/threonine kinase-1	0.0069	0.0523	1
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.0091	0.102	0.316
Echinococcus granulosus	CDC7 cell division cycle 7	0.0065	0.0438	0.1294
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.005	0.0104	0.0104
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0175	0.2914	0.2914
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0419	0.0419
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0069	0.0523	0.1566
Giardia lamblia	Kinase, CMGC GSK	0.0056	0.0223	0.3852
Echinococcus granulosus	cyclin dependent kinase 1	0.005	0.0104	0.0223
Trypanosoma cruzi	cdc2-related kinase 3	0.005	0.0104	0.1423
Echinococcus multilocularis	protein kinase shaggy	0.0056	0.0223	0.0603
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0069	0.0523	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.005	0.0104	0.0223
Echinococcus granulosus	rho-associated protein kinase 1	0.016	0.2585	0.8181
Trichomonas vaginalis	CMGC family protein kinase	0.0065	0.0438	0.8259
Brugia malayi	cell division control protein 2 homolog	0.005	0.0104	0.007
Entamoeba histolytica	protein kinase, putative	0.0056	0.0223	0.0603
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0069	0.0523	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0056	0.0223	0.3852
Echinococcus multilocularis	cyclin dependent kinase 1	0.005	0.0104	0.0223
Brugia malayi	Protein kinase domain containing protein	0.005	0.0104	0.007
Brugia malayi	intracellular kinase	0.0056	0.0223	0.0189
Schistosoma mansoni	serine/threonine protein kinase	0.0069	0.0523	0.1566
Echinococcus multilocularis	CDC7 cell division cycle 7	0.0065	0.0438	0.1294
Echinococcus granulosus	cyclin dependent kinase	0.005	0.0104	0.0223
Entamoeba histolytica	protein kinase domain containing protein	0.0185	0.3152	1
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0069	0.0523	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0104	0.1423
Entamoeba histolytica	protein kinase domain containing protein	0.0056	0.0223	0.0603
Schistosoma mansoni	serine/threonine protein kinase	0.0069	0.0523	0.1566
Trichomonas vaginalis	CMGC family protein kinase	0.0065	0.0438	0.8259
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0047	0.0035	0.0035
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.0069	0.0517	0.0517
Giardia lamblia	Kinase, CMGC GSK	0.0056	0.0223	0.3852
Brugia malayi	Protein kinase domain containing protein	0.0069	0.0523	0.049
Schistosoma mansoni	protein kinase	0.0069	0.0517	0.1547
Echinococcus multilocularis	rho associated protein kinase	0.016	0.2585	0.8181
Plasmodium falciparum	glycogen synthase kinase 3	0.0056	0.0223	0.3852
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0047	0.0035	0.0035
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.005	0.0104	0.1423
Echinococcus granulosus	protein kinase	0.0069	0.0517	0.1547
Plasmodium falciparum	protein kinase 5	0.005	0.0104	0.1423
Brugia malayi	Protein kinase domain containing protein	0.0175	0.2914	0.289
Entamoeba histolytica	protein kinase domain containing protein	0.0056	0.0223	0.0603
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.005	0.0104	0.1423
Trypanosoma brucei	cdc2-related kinase 1	0.005	0.0104	0.1423
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0056	0.0223	0.0603
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.0069	0.0523	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0056	0.0223	0.0223
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0056	0.0223	0.3852
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.0223	0.3852
Entamoeba histolytica	cell division protein kinase 2, putative	0.005	0.0104	0.0223
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.005	0.0104	0.0223
Trypanosoma cruzi	cdc2-related kinase 1	0.005	0.0104	0.1423
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0056	0.0223	0.3852
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.005	0.0104	0.0104
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0056	0.0223	0.0603
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.005	0.0104	0.0104
Leishmania major	protein kinase, putative	0.0069	0.0523	1
Leishmania major	protein kinase, putative	0.0069	0.0523	1
Schistosoma mansoni	serine/threonine protein kinase	0.0175	0.2914	0.9239
Onchocerca volvulus		0.0065	0.0438	0.0799
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.0069	0.0523	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0035	0.0035
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0104	0.0223
Brugia malayi	Protein kinase domain containing protein	0.0065	0.0438	0.0405
Onchocerca volvulus		0.016	0.2585	0.8775
Onchocerca volvulus		0.0065	0.0438	0.0799
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0175	0.2914	0.9239
Echinococcus multilocularis	cyclin dependent kinase 5	0.005	0.0104	0.0223
Echinococcus granulosus	cyclin dependent kinase 5	0.005	0.0104	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0091	0.102	0.102
Trypanosoma cruzi	cdc2-related kinase 3	0.005	0.0104	0.1423
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0175	0.2914	0.9239
Brugia malayi	probable protein kinase	0.0096	0.1124	0.1093
Echinococcus granulosus	hypothetical protein	0.0064	0.0419	0.1233
Giardia lamblia	Kinase, CMGC CDK	0.005	0.0104	0.1423
Schistosoma mansoni	serine/threonine protein kinase	0.0185	0.3152	1
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0056	0.0223	0.0603
Echinococcus granulosus	dual specificity protein kinase clk2	0.0069	0.0523	0.1566
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0056	0.0223	0.0223
Plasmodium vivax	serine/threonine kinase-1, putative	0.0069	0.0523	1
Giardia lamblia	Kinase, CDC7	0.0065	0.0438	0.8259
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0175	0.2914	0.2914
Echinococcus multilocularis	cyclin dependent kinase 1	0.005	0.0104	0.0223
Trichomonas vaginalis	CMGC family protein kinase	0.0069	0.0523	1
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0069	0.0523	0.0523
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0104	0.1423
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.0223	0.3852
Echinococcus multilocularis	cyclin dependent kinase	0.005	0.0104	0.0223
Trypanosoma brucei	protein kinase, putative	0.0056	0.0223	0.3852
Trypanosoma cruzi	cdc2-related kinase 1	0.005	0.0104	0.1423
Trichomonas vaginalis	CMGC family protein kinase	0.0065	0.0438	0.8259
Plasmodium vivax	protein kinase Crk2	0.005	0.0104	0.1423
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0069	0.0523	1
Loa Loa (eye worm)	CDC7 protein kinase	0.0065	0.0438	0.0438
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0069	0.0523	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.5733 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1441441

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1353513