TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 501.584 | Formula: C28H34F3N3O2
H donors: 2 H acceptors: 2 LogP: 5.4 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(NC1CCN(CC1)C1CCC(CC1)c1ccccc1C)CNC(=O)c1cccc(c1)C(F)(F)F
InChi: 1S/C28H34F3N3O2/c1-19-5-2-3-8-25(19)20-9-11-24(12-10-20)34-15-13-23(14-16-34)33-26(35)18-32-27(36)21-6-4-7-22(17-21)28(29,30)31/h2-8,17,20,23-24H,9-16,18H2,1H3,(H,32,36)(H,33,35)
InChiKey: CZPNLUQFMJYUQB-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
Giardia lamblia	Kinase, CMGC CDK	0.0896	0.1766	0.3363
Plasmodium falciparum	protein serine/threonine kinase-1	0.2523	0.5252	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0114	0.0089	0.0089
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.3483	0.731	1
Loa Loa (eye worm)	hypothetical protein	0.1993	0.4118	0.4118
Brugia malayi	Protein kinase domain containing protein	0.0896	0.1766	0.2416
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.3483	0.731	0.731
Trichomonas vaginalis	cyclin B, putative	0.0077	0.001	0.0018
Loa Loa (eye worm)	hypothetical protein	0.2268	0.4707	0.4707
Trichomonas vaginalis	CMGC family protein kinase	0.1248	0.252	0.4799
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.3483	0.731	0.731
Echinococcus multilocularis	dual specificity	0.1248	0.252	0.252
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0896	0.1766	0.1766
Onchocerca volvulus		0.0562	0.1049	0.1424
Schistosoma mansoni	serine/threonine protein kinase	0.1248	0.252	0.252
Trichomonas vaginalis	CMGC family protein kinase	0.0114	0.0089	0.0169
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.1248	0.252	0.252
Echinococcus multilocularis	cyclin dependent kinase 9	0.0108	0.0077	0.0077
Trypanosoma cruzi	cyclin, putative	0.0077	0.001	0.0018
Loa Loa (eye worm)	cyclin domain-containing protein	0.0139	0.0143	0.0143
Echinococcus multilocularis	protein kinase shaggy	0.0562	0.1049	0.1049
Leishmania major	cyclin	0.0077	0.001	0.0018
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0114	0.0089	0.0169
Trichomonas vaginalis	CMGC family protein kinase	0.1248	0.252	0.4799
Brugia malayi	Protein kinase domain containing protein	0.2058	0.4256	0.5822
Plasmodium falciparum	protein kinase 5	0.0896	0.1766	0.3363
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.2523	0.5252	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0114	0.0089	0.0089
Entamoeba histolytica	protein kinase, putative	0.2058	0.4256	1
Trypanosoma brucei	mitotic cyclin 6	0.0077	0.001	0.0018
Entamoeba histolytica	protein kinase domain containing protein	0.1248	0.252	0.5922
Echinococcus multilocularis	dual specificity	0.2058	0.4256	0.4256
Trichomonas vaginalis	cyclin A, putative	0.0077	0.001	0.0018
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.2058	0.4256	0.8104
Schistosoma mansoni	serine/threonine protein kinase	0.0896	0.1766	0.1766
Schistosoma mansoni	serine/threonine protein kinase	0.3483	0.731	0.731
Echinococcus granulosus	cyclin dependent kinase 5	0.0896	0.1766	0.1766
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0114	0.0089	0.0169
Schistosoma mansoni	serine/threonine protein kinase	0.0139	0.0143	0.0143
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.2523	0.5252	1
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.2523	0.5252	1
Giardia lamblia	Kinase, CMGC CLK	0.2523	0.5252	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0077	0.001	0.0013
Trichomonas vaginalis	CMGC family protein kinase	0.1248	0.252	0.4799
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0114	0.0089	0.0169
Trichomonas vaginalis	cyclin B, putative	0.0077	0.001	0.0018
Trypanosoma brucei	cdc2-related kinase 3	0.0896	0.1766	0.3363
Brugia malayi	Protein kinase domain containing protein	0.2523	0.5252	0.7184
Loa Loa (eye worm)	hypothetical protein	0.0077	0.001	0.001
Trypanosoma cruzi	cdc2-related kinase 1	0.0896	0.1766	0.3363
Loa Loa (eye worm)	hypothetical protein	0.2458	0.5114	0.5114
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.2523	0.5252	1
Loa Loa (eye worm)	CMGC/CDK/CDK7 protein kinase	0.0139	0.0143	0.0143
Trichomonas vaginalis	cyclins, putative	0.0077	0.001	0.0018
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0077	0.001	0.0018
Trichomonas vaginalis	cyclins, putative	0.0077	0.001	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0077	0.001	0.001
Trichomonas vaginalis	CMGC family protein kinase	0.1248	0.252	0.4799
Trypanosoma cruzi	cdc2-related kinase 3	0.0896	0.1766	0.3363
Trypanosoma brucei	cdc2-related kinase 1	0.0896	0.1766	0.3363
Entamoeba histolytica	cell division protein kinase 2, putative	0.0904	0.1783	0.4189
Leishmania major	protein kinase, putative	0.2523	0.5252	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0077	0.001	0.0013
Echinococcus multilocularis	mitogen activated protein kinase	0.0114	0.0089	0.0089
Echinococcus multilocularis	cyclin dependent kinase 9	0.0116	0.0094	0.0094
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0562	0.1049	0.1049
Schistosoma mansoni	kinase	0.0108	0.0077	0.0077
Entamoeba histolytica	protein kinase domain containing protein	0.0562	0.1049	0.2465
Schistosoma mansoni	serine/threonine protein kinase	0.2523	0.5252	0.5252
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.2523	0.5252	1
Entamoeba histolytica	protein kinase domain containing protein	0.2058	0.4256	1
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0896	0.1766	0.1766
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.2523	0.5252	0.5252
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.3483	0.731	0.731
Trichomonas vaginalis	cyclin B, putative	0.0077	0.001	0.0018
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0896	0.1766	0.3363
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	0.0108	0.0077	0.0077
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0562	0.1049	0.1049
Brugia malayi	cell division control protein 2 homolog	0.0896	0.1766	0.2416
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.4738	1	1
Trichomonas vaginalis	cyclins, putative	0.0077	0.001	0.0018
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.2058	0.4256	0.8104
Schistosoma mansoni	g1/s-specific cyclin C	0.0077	0.0011	0.0011
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0147	0.016	0.0218
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0896	0.1766	0.1766
Echinococcus multilocularis		0.2458	0.5114	0.5114
Giardia lamblia	Kinase, CMGC GSK	0.0562	0.1049	0.1998
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0562	0.1049	0.1998
Trichomonas vaginalis	CMGC family protein kinase	0.1248	0.252	0.4799
Entamoeba histolytica	protein kinase, putative	0.2058	0.4256	1
Brugia malayi	MAP kinase sur-1	0.0114	0.0089	0.0122
Brugia malayi	Cyclin C	0.0077	0.0011	0.0015
Trichomonas vaginalis	CMGC family protein kinase	0.0896	0.1766	0.3363
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.2523	0.5252	1
Trichomonas vaginalis	CMGC family protein kinase	0.0114	0.0089	0.0169
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.3483	0.731	0.731
Trichomonas vaginalis	CMGC family protein kinase	0.1248	0.252	0.4799
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0562	0.1049	0.1049
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0114	0.0089	0.0169
Echinococcus multilocularis	dual specificity protein kinase clk2	0.2523	0.5252	0.5252
Trichomonas vaginalis	CMGC family protein kinase	0.0562	0.1049	0.1998
Echinococcus multilocularis	dual specificity	0.1248	0.252	0.252
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0114	0.0089	0.0169
Loa Loa (eye worm)	hypothetical protein	0.1993	0.4118	0.4118
Echinococcus granulosus	cyclin dependent kinase 9	0.0108	0.0077	0.0077
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.1248	0.252	0.4709
Entamoeba histolytica	protein kinase domain containing protein	0.0562	0.1049	0.2465
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0077	0.001	0.0018
Trichomonas vaginalis	CMGC family protein kinase	0.0896	0.1766	0.3363
Giardia lamblia	Kinase, CMGC CDK	0.0896	0.1766	0.3363
Entamoeba histolytica	cyclin, putative	0.0077	0.001	0.0023
Echinococcus granulosus	cyclin dependent kinase 1	0.0896	0.1766	0.1766
Echinococcus multilocularis	dual specificity	0.1248	0.252	0.252
Brugia malayi	hypothetical protein	0.2268	0.4707	0.6438
Trichomonas vaginalis	CMGC family protein kinase	0.0114	0.0089	0.0169
Echinococcus multilocularis	cyclin dependent kinase 1	0.0896	0.1766	0.1766
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.2058	0.4256	0.8104
Schistosoma mansoni	serine/threonine protein kinase	0.0114	0.0089	0.0089
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0562	0.1049	0.1998
Echinococcus granulosus	cyclin dependent kinase 7	0.0139	0.0143	0.0143
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0562	0.1049	0.1998
Entamoeba histolytica	protein kinase, putative	0.0562	0.1049	0.2465
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.2523	0.5252	1
Echinococcus multilocularis	oligomeric golgi complex subunit 3	0.0077	0.0011	0.0011
Trichomonas vaginalis	cyclins, putative	0.0077	0.001	0.0018
Trypanosoma brucei	protein kinase, putative	0.0562	0.1049	0.1998
Echinococcus multilocularis	cyclin dependent kinase	0.0896	0.1766	0.1766
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.1248	0.252	0.4799
Schistosoma mansoni	serine/threonine protein kinase	0.0139	0.0143	0.0143
Trypanosoma brucei	protein kinase, putative	0.0121	0.0105	0.02
Entamoeba histolytica	protein kinase domain containing protein	0.0108	0.0077	0.0181
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.1248	0.252	0.3448
Trichomonas vaginalis	CMGC family protein kinase	0.0562	0.1049	0.1998
Echinococcus multilocularis	cyclin dependent kinase 1	0.0896	0.1766	0.1766
Brugia malayi	cyclin-dependent kinase 9	0.0108	0.0077	0.0106
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0562	0.1049	0.186
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0562	0.1049	0.1049
Giardia lamblia	Kinase, CMGC DYRK	0.1248	0.252	0.4799
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0896	0.1766	0.3249
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0114	0.0089	0.0169
Trypanosoma cruzi	cyclin, putative	0.0077	0.001	0.0018
Trypanosoma cruzi	cyclin 6, putative	0.0077	0.001	0.0018
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0562	0.1049	0.1049
Plasmodium falciparum	glycogen synthase kinase 3	0.0562	0.1049	0.1998
Echinococcus granulosus	oligomeric golgi complex subunit 3	0.0077	0.0011	0.0011
Echinococcus granulosus	dual specificity	0.2058	0.4256	0.4256
Trypanosoma cruzi	cdc2-related kinase 1	0.0896	0.1766	0.3363
Echinococcus granulosus	protein kinase shaggy	0.0562	0.1049	0.1049
Giardia lamblia	G2/mitotic-specific cyclin B	0.0077	0.001	0.0018
Plasmodium vivax	serine/threonine kinase-1, putative	0.2523	0.5252	1
Trichomonas vaginalis	cyclin B, putative	0.0077	0.001	0.0018
Entamoeba histolytica	hypothetical protein	0.2058	0.4256	1
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.2058	0.4256	0.4256
Echinococcus granulosus	cyclin dependent kinase	0.0896	0.1766	0.1766
Echinococcus granulosus	dual specificity	0.1248	0.252	0.252
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0896	0.1766	0.1766
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.4738	1	1
Loa Loa (eye worm)	hypothetical protein	0.4738	1	1
Echinococcus granulosus	cyclin B	0.0077	0.001	0.001
Echinococcus multilocularis	cyclin	0.0077	0.0011	0.0011
Leishmania major	protein kinase, putative	0.2523	0.5252	1
Echinococcus granulosus	cyclin	0.0077	0.0011	0.0011
Echinococcus granulosus	dual specificity	0.1248	0.252	0.252
Loa Loa (eye worm)	hypothetical protein	0.0832	0.1628	0.1628
Echinococcus multilocularis	cyclin dependent kinase 7	0.0139	0.0143	0.0143
Echinococcus granulosus	dual specificity protein kinase clk2	0.2523	0.5252	0.5252
Loa Loa (eye worm)	hypothetical protein	0.2268	0.4707	0.4707
Echinococcus granulosus	dual specificity	0.1248	0.252	0.252
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.0077	0.0077
Schistosoma mansoni	serine/threonine protein kinase	0.2058	0.4256	0.4256
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.2058	0.4256	0.8104
Entamoeba histolytica	cell division protein kinase 2, putative	0.0896	0.1766	0.415
Schistosoma mansoni	serine/threonine protein kinase	0.0896	0.1766	0.1766
Schistosoma mansoni	serine/threonine protein kinase	0.2523	0.5252	0.5252
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0114	0.0089	0.0169
Giardia lamblia	Kinase, CMGC MAPK	0.0114	0.0089	0.0169
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0896	0.1766	0.3363
Echinococcus multilocularis	cyclin dependent kinase 5	0.0896	0.1766	0.1766
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.1248	0.252	0.4799
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0114	0.0089	0.0089
Giardia lamblia	Kinase, CMGC GSK	0.0562	0.1049	0.1998
Trichomonas vaginalis	CMGC family protein kinase	0.0896	0.1766	0.3363
Echinococcus granulosus	hypothetical protein	0.2458	0.5114	0.5114
Trichomonas vaginalis	CMGC family protein kinase	0.2523	0.5252	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0896	0.1766	0.3363
Brugia malayi	intracellular kinase	0.0562	0.1049	0.1435
Brugia malayi	Protein kinase domain containing protein	0.3483	0.731	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0139	0.0143	0.0196
Echinococcus granulosus	cyclin dependent kinase 9	0.0116	0.0094	0.0094
Echinococcus granulosus	mitogen activated protein kinase	0.0114	0.0089	0.0089
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.1248	0.252	0.4799
Trichomonas vaginalis	CMGC family protein kinase	0.0114	0.0089	0.0169
Plasmodium vivax	protein kinase Crk2	0.0896	0.1766	0.3363
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.3483	0.731	1
Entamoeba histolytica	protein kinase, putative	0.1248	0.252	0.5922
Schistosoma mansoni	cyclin B	0.0077	0.001	0.001
Loa Loa (eye worm)	cyclin C	0.0077	0.0011	0.0011
Echinococcus multilocularis	cyclin B	0.0077	0.001	0.001

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 26 %	Displacement of [125I]CCL2 from CCR2 in human U2OS cell membranes at 1 uM by radioligand displacement assay	ChEMBL.	25453791

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: CHEMBL3358701

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 944898