TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 480.574 | Formula: C27H33FN4O3
H donors: 1 H acceptors: 4 LogP: 2.21 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCN(C(=O)C1=C(C)N(C(=O)C(C1)CC(=O)NCCc1ccccn1)Cc1ccc(cc1)F)CC
InChi: 1S/C27H33FN4O3/c1-4-31(5-2)27(35)24-16-21(17-25(33)30-15-13-23-8-6-7-14-29-23)26(34)32(19(24)3)18-20-9-11-22(28)12-10-20/h6-12,14,21H,4-5,13,15-18H2,1-3H3,(H,30,33)
InChiKey: QZYNTOCUTNSSEC-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

No synonyms found for this compound

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
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0992	0.097	0.097
Echinococcus granulosus	regulator of G protein signaling 7	0.0992	0.097	0.097
Giardia lamblia	Kinase, CMGC GSK	0.0048	0.0039	0.5
Echinococcus multilocularis	axis inhibition protein axin	0.0992	0.097	0.097
Entamoeba histolytica	hypothetical protein	0.0992	0.097	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0055	0.0046	0.0046
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0048	0.0039	0.0038
Brugia malayi	hypothetical protein	0.0992	0.097	0.3669
Loa Loa (eye worm)	hypothetical protein	0.0992	0.097	0.3669
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0992	0.097	0.3669
Echinococcus multilocularis	expressed protein	1.0151	1	1
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0992	0.097	0.3669
Entamoeba histolytica	hypothetical protein	0.0992	0.097	1
Echinococcus multilocularis	regulator of G protein signaling 7	0.0992	0.097	0.097
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0016	0.0008	0.0027
Schistosoma mansoni	serine/threonine protein kinase	0.0993	0.0971	0.3671
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0055	0.0046	0.0046
Echinococcus granulosus	axis inhibition protein axin	0.0992	0.097	0.097
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0992	0.097	0.3669
Schistosoma mansoni	z-protein (S1r protein)	0.0992	0.097	0.3669
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Trichomonas vaginalis	conserved hypothetical protein	0.0992	0.097	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0036	0.0135
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0992	0.097	0.3669
Echinococcus granulosus	Regulator of G protein signaling 20	0.0992	0.097	0.097
Schistosoma mansoni	regulator of G protein signaling	0.0992	0.097	0.3669
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.0046	0.0172
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0993	0.0971	0.3671
Entamoeba histolytica	protein kinase domain containing protein	0.0048	0.0039	0.0394
Echinococcus granulosus	regulator of G protein signaling 3	0.2689	0.2643	0.2643
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0992	0.097	0.097
Loa Loa (eye worm)	hypothetical protein	0.0992	0.097	0.3669
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0993	0.0971	0.097
Giardia lamblia	Kinase, CMGC GSK	0.0048	0.0039	0.5
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0048	0.0039	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0048	0.0039	0.0394
Brugia malayi	protein kinase C II.	0.0016	0.0008	0.0027
Echinococcus multilocularis	RNA directed DNA polymerase	0.0039	0.003	0.003
Loa Loa (eye worm)	PXA domain-containing protein	0.0992	0.097	0.3669
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0041	0.0032	0.0119
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0993	0.0971	0.3671
Entamoeba histolytica	protein kinase, putative	0.0048	0.0039	0.0394
Schistosoma mansoni	serine/threonine protein kinase	0.0055	0.0046	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0992	0.097	0.3669
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0992	0.097	0.097
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0048	0.0039	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0039	0.003	0.0112
Echinococcus multilocularis	protein kinase shaggy	0.0048	0.0039	0.0038
Schistosoma mansoni	regulator of G protein signaling	0.0992	0.097	0.3669
Trichomonas vaginalis	CMGC family protein kinase	0.0048	0.0039	0.0401
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Trichomonas vaginalis	conserved hypothetical protein	0.0992	0.097	1
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Schistosoma mansoni	atypical protein kinase C	0.0015	0.0007	0.0022
Schistosoma mansoni	axis inhibition protein axin	0.0992	0.097	0.3669
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0048	0.0039	0.0145
Trichomonas vaginalis	conserved hypothetical protein	0.0992	0.097	1
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0048	0.0039	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0992	0.097	0.097
Echinococcus multilocularis	regulator of G protein signaling 3	0.2689	0.2643	0.2643
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0048	0.0039	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0992	0.097	0.3669
Echinococcus multilocularis	serine threonine protein kinase	0.0049	0.004	0.004
Echinococcus granulosus	axis inhibition protein axin	0.0992	0.097	0.097
Loa Loa (eye worm)	RGS-3 protein	0.0992	0.097	0.3669
Schistosoma mansoni	regulator of G protein signaling	0.0992	0.097	0.3669
Echinococcus multilocularis	protein kinase c epsilon type	0.0016	0.0008	0.0007
Trypanosoma brucei	protein kinase, putative	0.0048	0.0039	1
Trichomonas vaginalis	conserved hypothetical protein	0.0992	0.097	1
Schistosoma mansoni	regulator of G protein signaling	0.2689	0.2643	1
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0048	0.0039	1
Schistosoma mansoni	axis inhibition protein axin	0.0992	0.097	0.3669
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0992	0.097	1
Echinococcus granulosus	protein kinase c iota type	0.0015	0.0007	0.0006
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0993	0.0971	0.097
Schistosoma mansoni	serine/threonine protein kinase	0.0016	0.0008	0.0027
Schistosoma mansoni	serine/threonine protein kinase	0.0993	0.0971	0.3671
Echinococcus granulosus	regulator of G protein signaling 3	0.2689	0.2643	0.2643
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Brugia malayi	PXA domain containing protein	0.0992	0.097	0.3669
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Onchocerca volvulus		0.0048	0.0039	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0992	0.097	0.3669
Brugia malayi	regulator of G-protein signaling rgs-7	0.2689	0.2643	1
Echinococcus multilocularis	regulator of G protein signaling	0.2689	0.2643	0.2643
Brugia malayi	A-kinase anchor protein 10, precursor	0.0992	0.097	0.3669
Loa Loa (eye worm)	hypothetical protein	0.2689	0.2643	1
Trichomonas vaginalis	conserved hypothetical protein	0.0992	0.097	1
Brugia malayi	PXA domain containing protein	0.0992	0.097	0.3669
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0001	0.0006
Echinococcus granulosus	protein kinase C gamma type	0.0049	0.004	0.004
Echinococcus multilocularis	protein kinase c iota type	0.0015	0.0007	0.0006
Trichomonas vaginalis	CMGC family protein kinase	0.0048	0.0039	0.0401
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0992	0.097	0.3669
Brugia malayi	hypothetical protein	0.0992	0.097	0.3669
Brugia malayi	Protein kinase c protein 2	0.0047	0.0038	0.0142
Echinococcus multilocularis	regulator of G protein signaling 3	0.2689	0.2643	0.2643
Echinococcus granulosus	RNA directed DNA polymerase	0.0039	0.003	0.003
Echinococcus multilocularis	axis inhibition protein axin	0.0992	0.097	0.097
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0039	0.003	0.003
Schistosoma mansoni	serine/threonine protein kinase	0.0993	0.0971	0.3671
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0992	0.097	0.3669
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0048	0.0039	0.5
Echinococcus granulosus	protein kinase c epsilon type	0.0016	0.0008	0.0007
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0993	0.0971	0.3671
Plasmodium falciparum	glycogen synthase kinase 3	0.0048	0.0039	0.5
Schistosoma mansoni	regulator of G protein signaling	0.2689	0.2643	1
Trichomonas vaginalis	conserved hypothetical protein	0.0992	0.097	1
Brugia malayi	regulator of G-protein signaling egl-10	0.0992	0.097	0.3669
Echinococcus granulosus	protein kinase shaggy	0.0048	0.0039	0.0038
Entamoeba histolytica	hypothetical protein	0.0992	0.097	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0992	0.097	0.097
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0048	0.0039	0.0038
Brugia malayi	intracellular kinase	0.0048	0.0039	0.0145

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	63.0957 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (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: CHEMBL2140100

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 1705000