TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 551.656 | Formula: C29H38FN7O3
H donors: 2 H acceptors: 4 LogP: 3.82 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: C=C[C@@]1(F)CN(C2CCCC2)c2c(N(C1=O)C)cnc(n2)Nc1ccc(cc1OC)C(=O)NC1CCN(CC1)C
InChi: 1S/C29H38FN7O3/c1-5-29(30)18-37(21-8-6-7-9-21)25-23(36(3)27(29)39)17-31-28(34-25)33-22-11-10-19(16-24(22)40-4)26(38)32-20-12-14-35(2)15-13-20/h5,10-11,16-17,20-21H,1,6-9,12-15,18H2,2-4H3,(H,32,38)(H,31,33,34)/t29-/m1/s1
InChiKey: RBXLZSWSJTUVKC-GDLZYMKVSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	polo-like kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	serine:threonine protein kinase PLK1	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Schistosoma japonicum	ko:K06631 polo-like kinase 1, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Echinococcus granulosus	serine:threonine protein kinase PLK1	Get druggable targets OG5_127396	All targets in OG5_127396
Entamoeba histolytica	serine/threonine protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trypanosoma brucei	polo-like protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Candida albicans	protein serine/threonine kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Candida albicans	protein serine/threonine kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Schistosoma japonicum	Serine/threonine-protein kinase PLK1, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Trypanosoma cruzi	polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Brugia malayi	serine/threonine-protein kinase plk-2	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Loa Loa (eye worm)	PLK/PLK1 protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Giardia lamblia	Kinase, PLK	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trypanosoma brucei gambiense	polo-like protein kinase,protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Leishmania infantum	protein kinase, putative,polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Leishmania mexicana	protein kinase, putative,polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trypanosoma congolense	protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Leishmania braziliensis	protein kinase, putative,polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Trichomonas vaginalis	CAMK family protein kinase	Get druggable targets OG5_127396	All targets in OG5_127396
Trypanosoma cruzi	polo-like protein kinase, putative	Get druggable targets OG5_127396	All targets in OG5_127396
Onchocerca volvulus	Serine\/threonine kinase homolog	Get druggable targets OG5_127396	All targets in OG5_127396

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
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0045	0.0045
Plasmodium vivax	hypothetical protein, conserved	0.0197	0.0861	0.5
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0114	0.017	0.037
Brugia malayi	trehalase I	0.0099	0.0045	0.0111
Leishmania major	glycosyl hydrolase, putative	0.0139	0.0373	1
Onchocerca volvulus	Trehalase homolog	0.0286	0.1597	0.6224
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0114	0.017	0.017
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1597	0.1597
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1597	0.1597
Echinococcus granulosus	lysosomal alpha glucosidase	0.058	0.4044	0.8819
Schistosoma mansoni	alpha-glucosidase	0.058	0.4044	0.8819
Brugia malayi	trehalase	0.0099	0.0045	0.0111
Trichomonas vaginalis	glucosylceramidase, putative	0.0194	0.0833	0.4966
Brugia malayi	Trehalase family protein	0.0099	0.0045	0.0111
Onchocerca volvulus		0.0286	0.1597	0.6224
Loa Loa (eye worm)	trehalase	0.0286	0.1597	0.1597
Loa Loa (eye worm)	hypothetical protein	0.0646	0.4585	0.4585
Brugia malayi	hypothetical protein	0.0099	0.0045	0.0111
Trichomonas vaginalis	glucosylceramidase, putative	0.0204	0.0919	0.5484
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.058	0.4044	0.4044
Echinococcus granulosus	beta galactosidase	0.0646	0.4585	1
Brugia malayi	hypothetical protein	0.0286	0.1597	0.3948
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0774	0.0774
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.017	0.1013
Brugia malayi	hypothetical protein	0.0099	0.0045	0.0111
Trichomonas vaginalis	glucosylceramidase, putative	0.0295	0.1676	1
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1597	0.1597
Schistosoma mansoni	alpha-glucosidase	0.058	0.4044	0.8819
Mycobacterium tuberculosis	Conserved protein	0.0139	0.0373	0.5
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0197	0.0861	0.5
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1597	0.1597
Brugia malayi	Trehalase family protein	0.0286	0.1597	0.3948
Loa Loa (eye worm)	TRE-2 protein	0.0286	0.1597	0.1597
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0045	0.0045
Mycobacterium ulcerans	glycosyl hydrolase	0.0139	0.0373	0.5
Brugia malayi	Trehalase family protein	0.0286	0.1597	0.3948
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.017	0.1013
Brugia malayi	Glycosyl hydrolases family 31 protein	0.058	0.4044	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0295	0.1676	1
Onchocerca volvulus		0.0286	0.1597	0.6224
Onchocerca volvulus	Glucosylceramidase homolog	0.0194	0.0833	0.2891
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.017	0.1013
Trichomonas vaginalis	glucosylceramidase, putative	0.0204	0.0919	0.5484
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0114	0.017	0.037
Loa Loa (eye worm)	TRE-1 protein	0.0286	0.1597	0.1597
Trichomonas vaginalis	glucosylceramidase, putative	0.0194	0.0833	0.4966
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.017	0.1013
Trichomonas vaginalis	glucosylceramidase, putative	0.0194	0.0833	0.4966
Onchocerca volvulus		0.039	0.2462	1
Mycobacterium leprae	Possible hydrolase	0.0139	0.0373	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0295	0.1676	1
Loa Loa (eye worm)	trehalase	0.0286	0.1597	0.1597
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0045	0.0045
Trichomonas vaginalis	glucosylceramidase, putative	0.0194	0.0833	0.4966
Brugia malayi	Trehalase family protein	0.0286	0.1597	0.3948
Trypanosoma cruzi	glycosyl hydrolase, putative	0.0139	0.0373	1
Schistosoma mansoni	beta-galactosidase	0.0646	0.4585	1
Onchocerca volvulus		0.0286	0.1597	0.6224
Loa Loa (eye worm)	trehalase	0.0286	0.1597	0.1597
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0295	0.1676	0.1676
Trichomonas vaginalis	glucosylceramidase, putative	0.0295	0.1676	1
Echinococcus multilocularis	beta galactosidase	0.0646	0.4585	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0295	0.1676	1
Trichomonas vaginalis	conserved hypothetical protein	0.0286	0.1597	0.9524
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1597	0.1597
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0114	0.017	0.5
Echinococcus multilocularis	lysosomal alpha glucosidase	0.058	0.4044	0.8819
Trichomonas vaginalis	trehalase, putative	0.0286	0.1597	0.9524
Trichomonas vaginalis	glucosylceramidase, putative	0.0194	0.0833	0.4966
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0295	0.1676	0.4146
Echinococcus multilocularis	lysosomal alpha glucosidase	0.058	0.4044	0.8819
Trichomonas vaginalis	glucosylceramidase, putative	0.0194	0.0833	0.4966
Schistosoma mansoni	serine/threonine protein kinase	0.0114	0.017	0.037
Toxoplasma gondii	melibiase subfamily protein	0.0094	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.017	0.1013
Onchocerca volvulus		0.0286	0.1597	0.6224
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.017	0.1013
Brugia malayi	Trehalase family protein	0.0286	0.1597	0.3948
Trypanosoma brucei	glycosyl hydrolase, putative	0.0139	0.0373	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0114	0.017	0.042
Brugia malayi	hypothetical protein	0.0099	0.0045	0.0111
Trichomonas vaginalis	glucosylceramidase, putative	0.0194	0.0833	0.4966
Trichomonas vaginalis	CAMK family protein kinase	0.0114	0.017	0.1013
Brugia malayi	Trehalase family protein	0.0099	0.0045	0.0111
Loa Loa (eye worm)	trehalase	0.0099	0.0045	0.0045
Onchocerca volvulus		0.0286	0.1597	0.6224
Brugia malayi	Trehalase protein 5	0.0099	0.0045	0.0111
Trichomonas vaginalis	glucosylceramidase, putative	0.0295	0.1676	1
Loa Loa (eye worm)	trehalase	0.0099	0.0045	0.0045
Treponema pallidum	hypothetical protein	0.0099	0.0045	0.5
Giardia lamblia	Kinase, PLK	0.0114	0.017	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0045	0.0045

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 6 nM	Antiproliferative activity against human HT-29 cells after 72 hrs by Cell Titer-Glo Assay	ChEMBL.	23664874
IC50 (binding)	= 5 nM	Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay	ChEMBL.	23664874
T1/2 (binding)	= 170 min	Inhibition of PLK1 (21 to 351) (unknown origin) assessed as half life of dissociation rate using FAM-mTOR peptide as substrate	ChEMBL.	23664874

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23664874

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: CHEMBL2392558

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 1776699